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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical  /  Organic Intermediate  /  Respiratory System Agents
Guaifenesin structure
Guaifenesin structure

Guaifenesin

Iupac Name:3-(2-methoxyphenoxy)propane-1,2-diol
CAS No.:93-14-1
Molecular Weight:198.21576
Introduction: Guaifenesin is an oral expectorant drug. The expectorant action of guaifenesin is mediated by stimulation of the gastrointestinal tract. It is a common ingredient in prescription and over-the-counter medications used to treat cough due to colds and minor upper respiratory infections. View more+
1. Names and Identifiers
1.1 Name
Guaifenesin
1.2 Synonyms

1,2-Dihydroxy-3-(2-methoxyphenoxy)propane 1,2-Propanediol, 3-(2-methoxyphenoxy)- 1,2-Propanediol, 3-(o-methoxyphenoxy)- 2/G 2-G 3-(2-Methoxyphenosy)-1,2-propamediol 3-(2-methoxyphenoxy)-2-propanediol 3-(o-methoxyphenoxy)-2-propanediol Dilyn EINECS 202-222-5 G 87 gge glycerol guaiacolate guaiacol glyceryl ether Guaifensin guaiphenesin Gvaja MFCD00016873 my301 Resil Resyl

1.3 CAS No.
93-14-1
1.4 CID
3516
1.5 EINECS(EC#)
202-222-5
1.6 Molecular Formula
C10H14O4 (isomer)
1.7 Inchi
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
1.8 InChkey
HSRJKNPTNIJEKV-UHFFFAOYSA-N
1.9 Canonical Smiles
COC1=CC=CC=C1OCC(CO)O
1.10 Isomers Smiles
COC1=CC=CC=C1OCC(CO)O
2. Properties
3.1 Density
1.195
3.1 Melting point
77-81℃
3.1 Boiling point
215℃ (19 mmHg)
3.1 Refractive index
1.538
3.1 Flash Point
169.6 °C
3.1 Vapour pressure
1.52X10-6 mm Hg at 25 deg C (est)
3.1 Precise Quality
198.08900
3.1 PSA
58.92000
3.1 logP
0.42720
3.1 Solubility
50g/l (experimental)
3.2 Appearance
White Solid
3.3 Chemical Properties
White Solid
3.4 Color/Form
Powder
3.5 Odor
SLIGHT CHARACTERISTIC ODOR
3.6 pKa
13.53±0.20(Predicted)
3.7 Water Solubility
5 g/100 mL (25 °C) in water
3.8 Spectral Properties
Intense mass spectral peaks: 109 m/z, 124 m/z, 198 m/z
IR: 10626 (Sadtler Research Laboratories IR Grating Collection)
UV: 5711 (Sadtler Research Laboratories Spectral Collection)
MASS: 107120 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
3.9 Stability
Stable in light and heat.
3.10 StorageTemp
Refrigerator
3. Use and Manufacturing
4.1 Storage
Ambient temperatures.
4.2 Usage
Centrally acting muscle relaxant with expectorant properties
4. Safety and Handling
5.1 Symbol
GHS07
5.1 Hazard Codes
Xn
5.1 Signal Word
Warning
5.1 Risk Statements
R22;R36/37/38
5.1 Safety Statements
S26;S36
5.1 Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed over-the-counter drug products, incl guaifenesin, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
Cold, cough, allergy, bronchodilator, and antiasthmatic drug products for over-the-counter human use. Expectorant active ingredient. The active ingredient of the product is guaifenesin when used within the dosage limits established in ?341.78(d).
Implantation or injectable dosage form new animal drugs. Guaifenesin sterile powder. ... It is indicated for intravenous use as a muscle relaxant in horses. ... Not to be used in horses intended for food. ... Federal law restricts this drug to use by or on the order of a licensed veterinarian.
Implantation or injectable dosage form new animal drugs. Guaifenesin injection. ... The drug is used intravenously in horses as a skeletal muscle relaxant. ... Not to be used in horses intended for food. ... Federal law restricts this drug to use by or on the order of a licensed veterinarian.
5.2 Octanol/Water Partition Coefficient
log Kow = 1.39
5.3 Hazard Declaration
H302-H315-H319-H335
5.3 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.
5.4 RIDADR
NONH for all modes of transport
5.4 Caution Statement
P261-P305 + P351 + P338
5.4 Formulations/Preparations
Oral /formulations/: Capsules 200 mg Hytuss-2X,(Hyrex); Capsules, extended-release 300 mg Humibid Pediatric, (Celltech); Solution 100 mg/5 mL Phanasin Diabetic Choice ( with parabens and propylene glycol), (Pharmakon); 200 mg/5 mL Naldecon Senior EX, (Bristol-Myers Squibb); Tablets 100 mg Hytuss (scored), (Hyrex); 200 mg guaifenesin Tablets, (United Research); Tablets, extended-release 600, 1200 mg Mucinex, (Adams).
Capsules: 100 & 200 mg; syrup NF: 100 mg/5 mL; tablets: 100 & 200 mg.
5.5 WGK Germany
1
5.5 RTECS
TY8400000
5.5 Safety

Safety Information about?Guaifenesin (CAS NO.93-14-1):
Hazard Codes:?HarmfulXn
Risk Statements: 22-36/37/38
R22: Harmful if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
WGK Germany: 1
RTECS: TY8400000
Hazard Note: Harmful
Guaifenesin has side effect if consumption in above-normal quantities.May be cause nausea, vomiting, and the formation of kidney stones of URIC ACID.

5.6 Specification

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam .
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood.
Storage: Store in a cool, dry place. Store in a tightly closed container.

5.7 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 335mg/kg (335mg/kg) ? Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 54, Pg. 688, 1958.
mouse LD50 intramuscular 2210mg/kg (2210mg/kg) ? Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 429, 1974.
mouse LD50 intraperitoneal 495mg/kg (495mg/kg) ? "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 398, 1972.
mouse LD50 intravenous 400mg/kg (400mg/kg) ? Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 429, 1974.
mouse LD50 oral 690mg/kg (690mg/kg) ? "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 398, 1972.
mouse LD50 subcutaneous 800mg/kg (800mg/kg) AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)" Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 1355, 1965.
rabbit LD50 oral 2553mg/kg (2553mg/kg) ? Applied Therapeutics. Vol. 9, Pg. 55, 1967.
rat LD50 intramuscular 4gm/kg (4000mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 429, 1974.
rat LD50 intraperitoneal 1gm/kg (1000mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) Archives Internationales de Pharmacodynamie et de Therapie. Vol. 191, Pg. 147, 1971.
rat LD50 intravenous 360mg/kg (360mg/kg) BEHAVIORAL: ATAXIA

KIDNEY, URETER, AND BLADDER: HEMATURIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Proceedings of the Society for Experimental Biology and Medicine. Vol. 85, Pg. 323, 1954.
rat LD50 oral 1510mg/kg (1510mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Pharmacological Research Communications. Vol. 1, Pg. 413, 1969.
rat LD50 subcutaneous 2550mg/kg (2550mg/kg) ? Drugs in Japan Vol. 6, Pg. 210, 1982.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Precursor and Product
9. Other Information
9.0 Usage
3-(2-Methoxyphenoxy)-1,2-propanediol is involved in centrally acting muscle relaxant with expectorant properties. It is often used as anesthetic during animal surgery. It is used in the treatment of coughing
10. Computational chemical data
  • Molecular Weight:198.21576g/mol
  • Molecular Formula:C10H14O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:198.08920892
  • Monoisotopic Mass:198.08920892
  • Complexity:151
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.9
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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