(4-phenyl-1H-imidazol-2-yl)methanamine

• ChemBase ID: 117088
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1c(c[nH]c1CN)c1ccccc1
• Canonical SMILES: NCc1[nH]cc(n1)c1ccccc1
• InChI: InChI=1S/C10H11N3/c11-6-10-12-7-9(13-10)8-4-2-1-3-5-8/h1-5,7H,6,11H2,(H,12,13)
• InChIKey: HRELUUJYACRYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenyl-1H-imidazol-2-yl)methanamine; (5-phenyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (4-phenyl-1H-imidazol-2-yl)methanamine; (4-phenyl-3H-imidazol-2-yl)methanamine
• Synonyms: [(4-phenyl-1H-imidazol-2-yl)methyl]amine dihydrochloride; C-(5-PHENYL-1H-IMIDAZOL-2-YL)-METHYLAMINE; 1-(4-PHENYL-1H-IMIDAZOL-2-YL)METHANAMINE; (5-phenyl-1H-imidazol-2-yl)methanamine

Database IDs

• CAS Number: 175531-38-1
• MDL Number: MFCD06738991
• PubChem SID: 162107107
• PubChem CID: 9815356

CALCULATED PROPERTIES

• Acid pKa: 11.562056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8411156
• LogD (pH = 7.4): -0.18468414
• Log P: 0.62093717
• Molar Refractivity: 51.8269 cm^3
• Polarizability: 21.522532 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Partition Coefficient: 0.852
• Hydrophobicity(logP): 1.021

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: 2 HCl