(3-phenyl-1H-pyrazol-4-yl)methanamine dihydrochloride

• ChemBase ID: 15928
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: [nH]1cc(c(n1)c1ccccc1)CN.Cl.Cl
• Canonical SMILES: NCc1c[nH]nc1c1ccccc1.Cl.Cl
• InChI: InChI=1S/C10H11N3.2ClH/c11-6-9-7-12-13-10(9)8-4-2-1-3-5-8;;/h1-5,7H,6,11H2,(H,12,13);2*1H
• InChIKey: PHSGANGGJOEOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1H-pyrazol-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (3-phenyl-1H-pyrazol-4-yl)methanamine dihydrochloride
• Synonyms: [(3-Phenyl-1H-pyrazol-4-yl)methyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD06801208
• PubChem SID: 160979235
• PubChem CID: 56684108

CALCULATED PROPERTIES

• Acid pKa: 14.479832
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5466977
• LogD (pH = 7.4): -0.56970704
• Log P: 1.4362739
• Molar Refractivity: 52.983 cm^3
• Polarizability: 21.521753 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false