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

• ChemBase ID: 80684
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(c2ccc(cc2)CN)nccc1
• Canonical SMILES: NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H11N3/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H,8,11H2
• InChIKey: AVKMXPDYQVKSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 368870-03-5
• MDL Number: MFCD02682058
• PubChem SID: 162067804
• PubChem CID: 2776483

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: 75 - 77°C; 75-78°C
• Hydrophobicity(logP): 1.148

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under Argon

Product Information

• Purity: 95%; 95+%; 97%; 98%