1-methyl-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 262539
• Molecular Formular: C4H8ClN3
• Molecular Mass: 133.57942
• Monoisotopic Mass: 133.04067495
• SMILES: n1n(cc(c1)N)C.Cl
• Canonical SMILES: Cn1cc(cn1)N.Cl
• InChI: InChI=1S/C4H7N3.ClH/c1-7-3-4(5)2-6-7;/h2-3H,5H2,1H3;1H
• InChIKey: OKPCAONVUKBJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 1-methylpyrazol-4-amine hydrochloride
• Synonyms: 1-methyl-1H-pyrazol-4-amine hydrochloride

Database IDs

• CAS Number: 127107-23-7
• MDL Number: MFCD07626616
• PubChem SID: 164318449
• PubChem CID: 17354268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42786187
• LogD (pH = 7.4): -0.4278206
• Log P: -0.4278201
• Molar Refractivity: 39.6618 cm^3
• Polarizability: 10.042847 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): -0.528

Product Information

• Purity: 95%; 95+%