[4-(1H-pyrazol-1-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 257594
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: n1(nccc1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)n1cccn1.Cl
• InChI: InChI=1S/C10H11N3.ClH/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13;/h1-7H,8,11H2;1H
• InChIKey: QDHICIZBURXCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrazol-1-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(pyrazol-1-yl)phenyl]methanamine hydrochloride
• Synonyms: 1-[4-(1H-pyrazol-1-yl)phenyl]methanamine hydrochloride; (4-(1H-Pyrazol-1-yl)phenyl)methanamine hydrochloride

Database IDs

• CAS Number: 1107632-13-2
• MDL Number: MFCD11505500
• PubChem SID: 164313504
• PubChem CID: 45286068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8096224
• LogD (pH = 7.4): -0.9262716
• Log P: 1.1848328
• Molar Refractivity: 52.8931 cm^3
• Polarizability: 20.806177 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%; 95+%; 97%