bis(1H-pyrazol-4-ylmethanamine) trihydrochloride

• ChemBase ID: 257990
• Molecular Formular: C8H17Cl3N6
• Molecular Mass: 303.61978
• Monoisotopic Mass: 302.05802761
• SMILES: c1(c[nH]nc1)CN.c1(c[nH]nc1)CN.Cl.Cl.Cl
• Canonical SMILES: NCc1c[nH]nc1.NCc1c[nH]nc1.Cl.Cl.Cl
• InChI: InChI=1S/2C4H7N3.3ClH/c2*5-1-4-2-6-7-3-4;;;/h2*2-3H,1,5H2,(H,6,7);3*1H
• InChIKey: BUFVHNURMATBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1H-pyrazol-4-ylmethanamine) trihydrochloride
• IUPAC Traditional name: bis(1H-pyrazol-4-ylmethanamine) trihydrochloride
• Synonyms: 1H-pyrazol-4-ylmethylamine hydrochloride(2 :3)

Database IDs

• MDL Number: MFCD11505587
• PubChem SID: 164313900
• PubChem CID: 43810734

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -0.807

Product Information

• Purity: 95%