1-methyl-1H-pyrazol-4-amine dihydrochloride

• ChemBase ID: 17845
• Molecular Formular: C4H9Cl2N3
• Molecular Mass: 170.04036
• Monoisotopic Mass: 169.01735266
• SMILES: c1(cn(nc1)C)N.Cl.Cl
• Canonical SMILES: Nc1cnn(c1)C.Cl.Cl
• InChI: InChI=1S/C4H7N3.2ClH/c1-7-3-4(5)2-6-7;;/h2-3H,5H2,1H3;2*1H
• InChIKey: HEFHQCFTJGKPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazol-4-amine dihydrochloride
• IUPAC Traditional name: 1-methylpyrazol-4-amine dihydrochloride
• Synonyms: 1-Methyl-1H-pyrazol-4-ylamine dihydrochloride; 1-methyl-1H-pyrazol-4-amine dihydrochloride

Database IDs

• CAS Number: 69843-13-6
• MDL Number: MFCD09025437
• PubChem SID: 160981152
• PubChem CID: 44890753

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl