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

• ChemBase ID: 91179
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1cccn1c1ccccc1CN
• Canonical SMILES: NCc1ccccc1n1cccn1
• InChI: InChI=1S/C10H11N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H,8,11H2
• InChIKey: SJMJUZRSTJBVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-pyrazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(pyrazol-1-yl)phenyl]methanamine
• Synonyms: 2-(1H-pyrazol-1-yl)benzylamine; 2-(1H-Pyrazol-1-yl)benzylamine; 1-(Aminomethyl)-2-(1H-pyrazol-1-yl)benzene; 1-[2-(Aminomethyl)phenyl]-1H-pyrazole; [2-(1H-Pyrazol-1-yl)phenyl]methylamine 97+%; 1-[2-(1H-pyrazol-1-yl)phenyl]methanamine; [2-(1H-pyrazol-1-yl)phenyl]methanamine

Database IDs

• CAS Number: 449758-13-8
• MDL Number: MFCD03086189
• PubChem SID: 162077883
• PubChem CID: 7015036

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: 108 - 110°C
• Boiling Point: 100°C/0.5mm
• Hydrophobicity(logP): 1.148

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: 95%; 97%; 98%