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

• ChemBase ID: 276476
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: n1(nccc1)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)n1cccn1.Cl
• InChI: InChI=1S/C10H11N3.ClH/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13;/h1-7H,8,11H2;1H
• InChIKey: CHGSQBYNAGXXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1245649-13-1
• MDL Number: MFCD07374316
• PubChem SID: 164332386
• PubChem CID: 52988138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.804896
• LogD (pH = 7.4): -0.880158
• Log P: 1.1848328
• Molar Refractivity: 52.8931 cm^3
• Polarizability: 20.806452 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%; 98%