Famotidine

Iupac Name：3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

Molecular Weight：337.435

Modify Date.: 2022-10-30 20:04

Introduction: Famotidine (Chemical formula: C8H15N7O2S3; Brand Name: PEPCID) belongs to a histamine H2-receptor antagonist. It appears as a white to pale yellow crystalline compound. Inside the body, its primary activity is inhibiting the gastric secretion process, further reducing the acid concentration and volume of gastric secretion in the stomach. Based on this property, it is used for the treatment and prevention of ulcers occurring in the stomach and intestines. It can also treat diseases such as Zollinger-Ellison syndrome in which the stomach accumulates excess amount of acids. Moreover, it is also applied during the treatment of gastroesophageal reflux disease (GERD) and pathological hypersecretory conditions. View more+

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1. Names and Identifiers

1.1 Name: Famotidine
1.2 Synonyms: [amino-3-[[[2-[(diaminomethylene)amino]-4-thiazolyl]-methyl]thio]propylidene]s 3-(((2-((aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-n-(aminosulfonyl)p 3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)-n(sup2)-sulfamoylp Famotidine USP&BPFAMOTIDINE, IMP. A (EP) AS HYDROCHLORIDE: 3-[[[2-[DIAMINOMETHYLENE)AMINO]THIAZOL-4-YL]METHYL]-SULPHANYL]PROPANIMIDAMIDE HYDROCHLORIDE MM(CRM STANDARD) FAMOTIDINE, IMP. B (EP) AS DIMALONATE: 3,5-[2-[[[2-[(DIAMINOMETHYLENE)AMINO]THIAZOL-4-YL]METHYL]-SULPHANYL]ETHYL]-4H-1,2,4,6-THIATRIAZINE 1,1-DIOXIDE DIMALONATE MM(CRM STANDARD) FAMOTIDINE, IMPURITY C BP STANDARD fibonel ganor Gaster Ifada MFCD00079297 motiax muclox N'-(Aminosulfonyl)-3-([2-(diaminomethyleneamino)-4-thiazolyl]methylthio)propanamidine Pepcid Pepcidine pepdul peptan Propanimidamide, 3-(((2-((aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)- propanimidamide, N-(aminosulfonyl)-3-[[[2-[(diaminomethylene)amino]-4-thiazolyl]methyl]thio]-

1.3 CAS No.: 76824-35-6

1.4 CID: 3325

1.5 EINECS(EC#): 616-396-9

1.6 Molecular Formula: C8H15N7O2S3 (isomer)

1.7 Inchi: InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)

1.8 InChkey: XUFQPHANEAPEMJ-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N

1.10 Isomers Smiles: C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N

2. Properties

2.1 Density: 1.83

2.1 Melting point: 163-164℃

2.1 Refractive index: 1.7400 (estimate)

2.1 Flash Point: 354.4 °C

2.1 Precise Quality: 337.04500

2.1 PSA: 235.25000

2.1 logP: 3.11400

2.1 Solubility: 1.1 mg/mL

2.2 Appearance: White to off-white crystalline powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White Powder

2.5 Color/Form: White to pale yellow crystals

2.6 Contact Allergens: Contact dermatitis in a nurse from famotidine, an H2-receptor agonist, was described. In industry, three cases were reported due to intermediates of the synthesis of 2-diamino-ethylene-amino-thiazolyl-methylenethio urea-dichloride, and 4-chloromethyl-2-guanidinothiaz ole-nitrochloride.

2.7 Physical: Solid

2.8 pKa: pKa 6.76(H2O t=23.0) (Uncertain)

2.9 Water Solubility: 1.1 mg/mL

2.10 StorageTemp: Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 90 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (18.89%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (76.67%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (18.89%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (17.78%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501

3.2 Usage: Contact dermatitis from famotidine, a H2 -receptoragonist, was described in a nurse. In industry, threecases were reported due to intermediates of synthesis, 2-diamino-ethylene-amino-thiazolyl-methylenethiourea-dichlorideand 4-chloromethyl-2-guanidinothiazolenitrochloride.

4. Safety and Handling

4.1 Hazard Codes: T

4.1 Risk Statements: R20/21/22

4.1 Safety Statements: S22;S24/25

4.1 Exposure Standards and Regulations: Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).

4.2 Octanol/Water Partition Coefficient: logP = -0.57, measured at pH 9.2

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 Formulations/Preparations: Famotidine 10 mg per tablet PEPCID AC

4.5 WGK Germany: 2

4.5 RTECS: UA2300000

4.5 Safety: Moderately toxic by intraperitoneal, subcutaneous, and intravenous routes. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx and SOx.

4.6 Toxicity: LD50 i.v. in mice: 244.4 mg/kg (Yasufumi)

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	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.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Synthesis Route

76824-35-6Total: 1 Synthesis Route

76823-94-4 5 Suppliers

76824-35-6 324 Suppliers

Literatures:
Yanagisawa, Isao; Hirata, Yasufumi; Ishii, Yoshio Journal of Medicinal Chemistry, 1987 , vol. 30, # 10 p. 1787 - 1793
Yield: ~56%

8. Precursor and Product

precursor:

76823-94-4

product :

90237-03-9

107880-74-0

9. Other Information

9.0 Usage: Famotidine, is commonly used in the treatment of peptic ulcer disease and gastroesophageal reflux disease.

10. Computational chemical data

Molecular Weight: 337.435g/mol
Molecular Formula: C₈H₁₅N₇O₂S₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 337.04493627
Monoisotopic Mass: 337.04493627
Complexity: 469
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 8
Topological Polar Surface Area: 238
Heavy Atom Count: 20
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 1
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzsABgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQQQAAACAiFVgChkRJIEAikAQZiZDAA8KlBCjgAABQwIACAAAAgAQAAAAAAEAIgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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