[2-(1H-pyrazol-1-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 242849
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: n1(nccc1)c1c(CN)cccc1.Cl
• Canonical SMILES: NCc1ccccc1n1cccn1.Cl
• InChI: InChI=1S/C10H11N3.ClH/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13;/h1-7H,8,11H2;1H
• InChIKey: FTLGABDPYAKHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-pyrazol-1-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [2-(pyrazol-1-yl)phenyl]methanamine hydrochloride
• Synonyms: [2-(1H-pyrazol-1-yl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD13186034
• PubChem SID: 164298759
• PubChem CID: 47000613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8154701
• LogD (pH = 7.4): -0.99043334
• Log P: 1.1848328
• Molar Refractivity: 52.8931 cm^3
• Polarizability: 20.807516 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%