(1-phenyl-1H-pyrazol-3-yl)methanamine hydrochloride

• ChemBase ID: 260011
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: n1(nc(cc1)CN)c1ccccc1.Cl
• Canonical SMILES: NCc1ccn(n1)c1ccccc1.Cl
• InChI: InChI=1S/C10H11N3.ClH/c11-8-9-6-7-13(12-9)10-4-2-1-3-5-10;/h1-7H,8,11H2;1H
• InChIKey: CKSXHTRRDJIGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenyl-1H-pyrazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (1-phenylpyrazol-3-yl)methanamine hydrochloride
• Synonyms: (1-phenyl-1H-pyrazol-3-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD12197097
• PubChem SID: 164315921
• PubChem CID: 42958596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3724456
• LogD (pH = 7.4): 0.26299015
• Log P: 1.2663046
• Molar Refractivity: 52.3709 cm^3
• Polarizability: 20.807692 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%