Propofol

Iupac Name：2,6-di(propan-2-yl)phenol

CAS No.: 2078-54-8

Molecular Weight：178.27072

Modify Date.: 2022-11-02 17:55

Introduction: Propofol is an injectable, short-acting general anesthetic with a low incidence of side effects. View more+

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1. Names and Identifiers

1.1 Name: Propofol
1.2 Synonyms: 2,5-DIHYDRO-5-OXO-1-PHENYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID DIMETHYLAMIDE 2,6-BIS(1-METHYLETHYL)PHENOL 2,6-Bis(1-methylethyl)phenol (2,6-Bis(isopropyl)phenol 2,6-di(propan-2-yl)phenol 2,6-DIISOPROPYLPHENOL 2,6-di-iso-Propylphenol 2,6-i-Pr2-C6H3-OH 2-hydroxy-1,3-diisopropylbenzene Diisopropylphenol Diprivan Diprivan10 Disoprivan Disoprofol EINECS 218-206-6 Fresofol MFCD00008885 PD18215 Phenol, 2,6-diisopropyl- Phenol,2,6-bis(1-methylethyl)- Phenol,2,6-diisopropyl- Propofolum

1.3 CAS No.: 2078-54-8

1.4 CID: 4943

1.5 EINECS(EC#): 218-206-6

1.6 Molecular Formula: C12H18O (isomer)

1.7 Inchi: InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

1.8 InChkey: OLBCVFGFOZPWHH-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)C1=C(C(=CC=C1)C(C)C)O

1.10 Isomers Smiles: CC(C)C1=C(C(=CC=C1)C(C)C)O

2. Properties

2.1 Density: 0.962

2.1 Melting point: 18℃

2.1 Boiling point: 256℃ (764 mmHg)

2.1 Refractive index: 1.513-1.515

2.1 Flash Point: 107.5 oC

2.1 Precise Quality: 178.13600

2.1 PSA: 20.23000

2.1 logP: 3.63900

2.1 Appearance: light yellow liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Light Yellow Liquid

2.4 Color/Form: Oil

2.5 pKa: pKa 11.10(H2O,t =20)(Approximate)

2.6 Water Solubility: 124 mg/L at 25 oC in water

2.7 Spectral Properties: Index of refraction (sodium light): 1.5134 @ 20 deg C; 1.5111 @ 25 deg C.
MASS: 7230 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
IR: 3:650E (The Aldrich Handbook of Organic Chemicals and Biochemicals, Aldrich Chemical Co., Inc., New York; Aldrich Library of Infrared Spectra, Aldrich Chemical co., Milwaukee, WI)

2.8 Stability: Stable under normal temperatures and pressures.

2.9 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Usage: A anesthetic used in veterinary medicine

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R22;R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl propofol, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
Propofol injection. (a) Specifications. The drug is a sterile, nonpyrogenic, oil-in-water emulsion containing 10 milligrams of propofol per milliliter. ... (1) Dogs. (i) The drug is indicated for use as an anesthetic as follows: As a single injection to provide general anesthesia for procedures lasting up to 5 minutes; for induction and maintenance of general anesthesia using incremental doses to effect; for induction of general anesthesia where maintenance is provided by inhalant anesthetics. ... (2) Cats. (i) The drug is indicated for use as an anesthetic as follows: As a single injection to provide general anesthesia for short procedures, for induction and maintenance of general anesthesia using incremental doses to effect, and for induction of general anesthesia where maintenance is provided by inhalant anesthetics.

4.2 Packing Group: III

4.2 Octanol/Water Partition Coefficient: log Kow = 3.79

4.3 Hazard Class: 6.1(b)

4.3 Hazard Declaration: H302-H315-H319-H335

4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.4 RIDADR: UN 2810

4.4 Safety Profile: Poison by intravenous and intraperitoneal routes. Experimental reproductive effects. Combustible when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and fumes. See also PHENOL

4.5 Caution Statement: P301 + P312 + P330-P305 + P351 + P338

4.5 Formulations/Preparations: Trade Name: Diprivan /from table/

4.6 WGK Germany: 3

4.6 RTECS: SL0810000

4.6 Report: Reported in EPA TSCA Inventory.

4.7 Safety: Poison by intravenous and intraperitoneal routes. Experimental reproductive effects. Combustible when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, CO₂, dry chemical. When heated to decomposition it emits acrid smoke and fumes. See also PHENOL.
Hazard Codes:?Xn
Risk Statements: 22-36/37/38-20/21/22?
R22:Harmful if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36/37/39-37/39-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S37/39: Wear suitable gloves and eye/face protection.?
S36: Wear suitable protective clothing.
RIDADR: 2810
WGK Germany: 3
HazardClass: 6.1(b)
PackingGroup of Propofol (CAS NO.2078-54-8): III

4.8 Specification: ?Propofol (CAS NO.2078-54-8), its Synonyms are Disoprofol ; Phenol, 2,6-bis(1-methylethyl)- ; Phenol, 2,6-diisopropyl- ; 2,6-Bis(1-methylethyl)phenol ; 2,6-Diisopropylphenol ; Ampofol ; Aquafo ; Diprivan Injectable emulsion ; Propofol-lipuro ; Propofolum and so on. It is light yellow liquid.

4.9 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	30mg/kg (30mg/kg)	?	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 38, Pg. 1117, 1996.
man	LDLo	intravenous	386mg/kg/14D- (386mg/kg)	LUNGS, THORAX, OR RESPIRATION: PLEURAL THICKENING	Critical Care Medicine. Vol. 23, Pg. 1928, 1995.
man	TDLo	unreported	2857ug/kg/1D- (2.857mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: REGIDITY BEHAVIORAL: IRRITABILITY	Anaesthesia. Vol. 43, Pg. 170, 1988.
mouse	LD50	intraperitoneal	170mg/kg (170mg/kg)	?	Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 201, 1960.
mouse	LD50	intravenous	50mg/kg (50mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: ANALGESIA BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)	Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.
mouse	LD50	oral	1100mg/kg (1100mg/kg)	?	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 953, 1995.
rabbit	LDLo	intravenous	20mg/kg (20mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: SLEEP BEHAVIORAL: MUSCLE WEAKNESS	Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.
rat	LD50	intravenous	42mg/kg (42mg/kg)	?	Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 11, 1993.
rat	LD50	oral	500mg/kg (500mg/kg)	?	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 953, 1995.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : liquid film

Mass

7. Synthesis Route

2078-54-8Total: 20 Synthesis Route

99-62-7 26 Suppliers

2078-54-8 248 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 136, # 19 p. 6782 - 6785
Yield: null

106-48-9 192 Suppliers

2078-54-8 248 Suppliers

Literatures:
Nippon Kagaku Zasshi, , vol. 77, p. 737 Chem.Abstr., , p. 304
Yield: null

2944-52-7

2078-54-8 248 Suppliers

Literatures:
Park, Jiyeon; Chae, Junghyun Synlett, 2010 , # 11 p. 1651 - 1656
Yield: ~95%

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8. Precursor and Product

precursor:

34557-54-5

99-89-8

13423-73-9

187737-37-7

88-69-7

91561-75-0

772-80-5

1447963-66-7

163704-47-0

99-62-7

5720-07-0

7440-06-4

67-63-0

15086-27-8

2934-05-6

95299-24-4

106-48-9

2934-07-8

108-95-2

2005-09-6

2944-52-7

108-21-4

View all

product :

46967-57-1

60179-44-4

555-16-8

13423-73-9

20555-93-5

57190-17-7

60319-08-6

718-36-5

1988-10-9

73748-46-6

92035-95-5

184869-48-5

7693-49-4

1988-11-0

35579-37-4

92050-02-7

10537-86-7

1576-14-3

61563-91-5

2934-05-6

100251-91-0

2178-51-0

2005-09-6

738-15-8

View all

9. Other Information

9.0 Usage: 2,6-Diisopropylphenol plays the role of an antioxidant by reacting with free radicals to form a phenoxyl radical, a property associated with all phenol-based free radical scavengers. It is an effective intravenous hypnotic agent, widely used for the induction and maintenance of anesthesia and for sedation in the intensive care unit. It is useful for the induction and maintenance of general anaesthesia.

9.1 Description: Propofol is an injectable, short-acting general anesthetic with a low incidence of side effects.

9.2 Chemical Properties: Light Yellow Liquid

9.3 Originator: ICI (United Kingdom)

9.4 Uses: A anesthetic used in veterinary medicine

9.5 Uses: Propofol is an anesthetic used in veterinary medicine.

9.6 Uses: 2,6-DIPP is the active ingredient for intravenous anesthetic formulations, also has applications as an intermediate for polymers

9.7 Brand name: Diprivan (Abraxis);Disoprivan;Disprofol;Rapinovet.

9.8 World Health Organization (WHO): Propofol, a short acting injectable anaesthetic, was introduced in 1987. In April 1992, the Norwegian Medicines Control Board reported that prolonged use of propofol had been associated with two fatalities in children characterized by metabolic acidosis, liver enlargement, and cerebral oedema. The UK Committee on the Safety of Medicines has received 5 reports of deaths occurring in children who had received propofol while in intensive care.

9.9 Biological Functions: Propofol (Diprivan) is rapidly acting, has a short recovery time, and possesses antiemetic properties. A rapid onset of anesthesia (50 seconds) is achieved, and if no other drug is administered, recovery will take place in 4 to 8 minutes.The recovery is attributed to redistribution of the drug and rapid metabolism to glucuronide and sulfate conjugates by the liver and extrahepatic tissues, such as intestine and kidney.
Rapid recovery and its antiemetic properties make propofol anesthesia very popular as an induction agent for outpatient anesthesia. Propofol can also be used to supplement inhalational anesthesia in longer procedures. Both continuous infusion of propofol for conscious sedation and with opioids for the maintenance of anesthesia for cardiac surgery are acceptable techniques.

9.10 Synthesis Reference(s): The Journal of Organic Chemistry, 21, p. 712, 1956 DOI: 10.1021/jo01112a621

9.11 General Description: Propofol is an injectable sedative–hypnotic used for the inductionand maintenance of anesthesia or sedation. Propofolis only slightly soluble in water with an octanol/water partitioncoefficient of 6,761:1; thus, it is formulated as an oil-inwateremulsion. The fat component of the emulsion consistsof soybean oil, glycerol, and egg lecithin. The pKa of thepropanol hydroxyl is 11 and the injectable emulsion has apH of 7 to 8.5. Formulations contain either disodium ethylenediaminetetraaceticacid (EDTA) (0.005%) or sodiummetabisulfite to retard the growth of microorganisms. EDTAis a metal chelator and patients on propofol containingEDTA for extended periods of time excrete more zinc andiron in their urine. The clinical consequence of this is notknown but the manufacturer recommends that a drug holidayor zinc supplementation be considered after 5 days of therapy.

9.12 Biological Activity: Intravenous general anesthetic and hypnotic with a mode of action which includes potentiation of GABA-mediated inhibitory synaptic transmission, direct activation of the GABA A receptor and inhibition of glutamate receptor mediated excitatory synaptic transmission. Also potentiates P2X 4 receptor-mediated currents in P2X 4 -HEK293 cells.

9.13 Pharmacology: Propofol is primarily a hypnotic drug with substantial cardiorespiratory depressant actions and with no ability to produce neuromuscular blockade. While propofol lacks analgesic properties, its use permits lower doses of opioids. Likewise, less propofol is required for adequate hypnosis when it is administered with opioids.Thus, it is said that propofol and opioids interact synergistically.

9.14 Clinical Use: Generic formulations of propofol may contain sodiummetabisulfite as the antimicrobial agent, and patients allergicto sulfites, especially asthmatic patients, should avoid thisformulation. Aseptic technique must be followed and unusedportions of the drug must be discarded according to the manufacturer’s instructions to prevent microbial contaminationand possible sepsis.

9.15 Side effects: The dose of propofol should be reduced in older patients; however, it does have a relatively linear dose– response characteristic, and patients generally can be safely titrated. The pain on injection, especially when small veins are used, can be considerably reduced if lidocaine 20 mg is administered first.
Anesthesia induction with propofol causes a significant reduction in blood pressure that is proportional to the severity of cardiovascular disease or the volume status of the patient, or both. However, even in healthy patients a significant reduction in systolic and mean arterial blood pressure occurs. The reduction in pressure appears to be associated with vasodilation and myocardial depression. Although propofol decreases systemic vascular resistance, reflex tachycardia is not observed. This is in contrast to the actions of thiopental. The heart rate stabilization produced by propofol relative to other agents is likely the result of either resetting or inhibiting the baroreflex, thus reducing the tachycardic response to hypotension.
Since propofol does not depress the hemodynamic response to laryngoscopy and intubation, its use may permit wide swings in blood pressure at the time of induction of anesthesia. Propofol should be used with utmost caution in patients with cardiac disease.

9.16 Safety Profile: Poison by intravenous and intraperitoneal routes. Experimental reproductive effects. Combustible when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and fumes. See also PHENOL

9.17 Veterinary Drugs and Treatments: In appropriate patients, propofol may be useful as an induction agent (especially before endotracheal intubation or an inhalant anesthetic), and as an anesthetic for outpatient diagnostic or minor procedures (e.g., laceration repair, radiologic procedures, minor dentistry, minor biopsies, endoscopy, etc.).
Propofol is used as a treatment for refractory status epilepticus, as it tends to cause less cardiovascular depression and recoveries can be smoother than with pentobarbital. Propofol may be of particular usefulness for use in Greyhounds and in patients with preexisting cardiac dysrhythmias. At low dosages, propofol is being investigated as an appetite stimulant in dogs.
Propofol may be safely used in animals with liver or renal disease and mild to moderate cardiac disease.
In dogs, propofol’s labeled indications are: 1) for induction of anesthesia; 2) for maintenance of anesthesia for up to 20 minutes; 3) for induction of general anesthesia where maintenance is provided by inhalant anesthetics.

9.18 Merck: 14,7834

9.19 BRN: 1866484

10. Computational chemical data

Molecular Weight: 178.27072g/mol
Molecular Formula: C₁₂H₁₈O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 178.135765193
Monoisotopic Mass: 178.135765193
Complexity: 135
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAECIgIJiKCERKAcAAkwBEImAeAwOAOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

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