Guaifenesin

Iupac Name：3-(2-methoxyphenoxy)propane-1,2-diol

CAS No.: 93-14-1

Molecular Weight：198.21576

Modify Date.: 2022-11-08 07:19

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+

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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

2.1 Density: 1.195

2.1 Melting point: 77-81℃

2.1 Boiling point: 215℃ (19 mmHg)

2.1 Refractive index: 1.538

2.1 Flash Point: 169.6 °C

2.1 Precise Quality: 198.08900

2.1 PSA: 58.92000

2.1 logP: 0.42720

2.1 Solubility: 50g/l (experimental)

2.2 Appearance: White Solid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White Solid

2.5 Color/Form: Powder

2.6 Odor: SLIGHT CHARACTERISTIC ODOR

2.7 pKa: 13.53±0.20(Predicted)

2.8 Water Solubility: 5 g/100 mL (25 oC)

2.9 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)

2.10 Stability: Stable in light and heat.

2.11 StorageTemp: Refrigerator

3. Use and Manufacturing

3.1 Usage: Centrally acting muscle relaxant with expectorant properties

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;S36

4.1 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.

4.2 Octanol/Water Partition Coefficient: log Kow = 1.39

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: NONH for all modes of transport

4.4 Caution Statement: P261-P305 + P351 + P338

4.4 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.

4.5 WGK Germany: 1

4.5 RTECS: TY8400000

4.5 Safety: Safety Information about?Guaifenesin (CAS NO.93-14-1):
Hazard Codes:?Xn
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.

4.6 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.

4.7 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.

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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

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

93-14-1Total: 2 Synthesis Route

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Literatures:
Pouli; Antoniadou-Vyzas; Foscolos Journal of Pharmaceutical Sciences, 1994 , vol. 83, # 4 p. 499 - 501
Yield: null

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2210-74-4 172 Suppliers

Literatures:
Organic Process Research and Development, , vol. 16, # 10 p. 1660 - 1664
Yield: null

8. Other Information

8.0 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

9. Computational chemical data

Molecular Weight: 198.21576g/mol
Molecular Formula: C₁₀H₁₄O₄
Compound Is Canonicalized: True
XLogP3-AA: null
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
CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACBSgkAIyBoAABgCAACBCAAACCAAgIAAIiAAGiIgNNiKEMRqCeCKlwBELqAeAQAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

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