1H-1,3-benzodiazol-5-yl(phenyl)methanamine

• ChemBase ID: 253165
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: n1c2cc(C(c3ccccc3)N)ccc2[nH]c1
• Canonical SMILES: NC(c1ccc2c(c1)nc[nH]2)c1ccccc1
• InChI: InChI=1S/C14H13N3/c15-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-9-16-12/h1-9,14H,15H2,(H,16,17)
• InChIKey: CSGGYTQFKDJKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-5-yl(phenyl)methanamine
• IUPAC Traditional name: 1H-1,3-benzodiazol-5-yl(phenyl)methanamine
• Synonyms: (1H-Benzo[d]imidazol-5-yl)(phenyl)methanamine; 1H-benzimidazol-5-yl(phenyl)methylamine

Database IDs

• CAS Number: 929974-45-8
• MDL Number: MFCD08729229
• PubChem SID: 164309075
• PubChem CID: 16227665

CALCULATED PROPERTIES

• Acid pKa: 12.214376
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.96513164
• LogD (pH = 7.4): 0.70704275
• Log P: 2.1695125
• Molar Refractivity: 67.7247 cm^3
• Polarizability: 27.699402 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%; 95+%