4-methyl-2-phenyl-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 57658
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: c1c(cc2c(c1C)nc([nH]2)c1ccccc1)N
• Canonical SMILES: Nc1cc(C)c2c(c1)[nH]c(n2)c1ccccc1
• InChI: InChI=1S/C14H13N3/c1-9-7-11(15)8-12-13(9)17-14(16-12)10-5-3-2-4-6-10/h2-8H,15H2,1H3,(H,16,17)
• InChIKey: SYANUMFPPNVWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 7-methyl-2-phenyl-3H-1,3-benzodiazol-5-amine
• Synonyms: 4-Methyl-2-phenyl-1H-benzimidazol-6-amine

Database IDs

• MDL Number: MFCD00443945
• PubChem SID: 162062421
• PubChem CID: 834921

CALCULATED PROPERTIES

• Acid pKa: 12.659792
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2576866
• LogD (pH = 7.4): 2.9427412
• Log P: 2.9687698
• Molar Refractivity: 79.8117 cm^3
• Polarizability: 27.919828 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false