4-methyl-1H-pyrazole hydrochloride

• ChemBase ID: 133243
• Molecular Formular: C4H7ClN2
• Molecular Mass: 118.56478
• Monoisotopic Mass: 118.02977591
• SMILES: Cc1c[nH]nc1.Cl
• Canonical SMILES: Cc1c[nH]nc1.Cl
• InChI: InChI=1S/C4H6N2.ClH/c1-4-2-5-6-3-4;/h2-3H,1H3,(H,5,6);1H
• InChIKey: PUCXJHNDMYZOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: fomepizole hydrochloride
• Synonyms: 4-Methylpyrazole hydrochloride; 甲吡唑; 4-甲基吡唑 盐酸盐

Database IDs

• CAS Number: 56010-88-9
• MDL Number: MFCD00012707
• PubChem SID: 162227520; 24278534
• PubChem CID: 11957593

CALCULATED PROPERTIES

• Acid pKa: 15.820059
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7906679
• LogD (pH = 7.4): 0.7908489
• Log P: 0.7908512
• Molar Refractivity: 24.7866 cm^3
• Polarizability: 8.897982 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - M1387

Application
Useful as an antidote in methanol and ethylene glycol poisoning.1
Biochem/physiol Actions
Alcohol dehydrogenase inhibitor