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

• ChemBase ID: 29691
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: NCc1ccc(cc1)n1cncc1
• Canonical SMILES: NCc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C10H11N3/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H,7,11H2
• InChIKey: MACCCEHTOQDLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-imidazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(imidazol-1-yl)phenyl]methanamine
• Synonyms: 4-(Imidazol-1-yl)benzylamine; [4-(1H-imidazol-1-yl)phenyl]methanamine; 1-(4-(1h-imidazol-1-yl)phenyl)methanamine; 1-[4-(1H-Imidazol-1-yl)phenyl]methanamine; [4-(1H-Imidazol-1-yl)phenyl]methylamine; 4-(1H-Imidazol-1-yl)benzylamine

Database IDs

• CAS Number: 65113-25-9
• MDL Number: MFCD06213154
• PubChem SID: 160992998
• PubChem CID: 14739888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6050422
• LogD (pH = 7.4): -1.3025378
• Log P: 0.86217874
• Molar Refractivity: 62.4798 cm^3
• Polarizability: 20.815208 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.032

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%