1H-pyrazol-4-ylmethanamine dihydrochloride

• ChemBase ID: 255281
• Molecular Formular: C4H9Cl2N3
• Molecular Mass: 170.04036
• Monoisotopic Mass: 169.01735266
• SMILES: c1(c[nH]nc1)CN.Cl.Cl
• Canonical SMILES: NCc1c[nH]nc1.Cl.Cl
• InChI: InChI=1S/C4H7N3.2ClH/c5-1-4-2-6-7-3-4;;/h2-3H,1,5H2,(H,6,7);2*1H
• InChIKey: ZPDVQCYMZOCSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazol-4-ylmethanamine dihydrochloride
• IUPAC Traditional name: 1H-pyrazol-4-ylmethanamine dihydrochloride
• Synonyms: 1H-pyrazol-4-ylmethylamine dihydrochloride

Database IDs

• MDL Number: MFCD09971517
• PubChem SID: 164311191
• PubChem CID: 43810558

CALCULATED PROPERTIES

• Acid pKa: 14.22979
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.527569
• LogD (pH = 7.4): -2.293179
• Log P: -0.59680176
• Molar Refractivity: 28.2188 cm^3
• Polarizability: 10.499006 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): -0.807

Product Information

• Purity: 95%