4-chloro-3-(5-methyl-1H-1,3-benzodiazol-2-yl)aniline

• ChemBase ID: 124188
• Molecular Formular: C14H12ClN3
• Molecular Mass: 257.71818
• Monoisotopic Mass: 257.07197508
• SMILES: c1(nc2c([nH]1)ccc(c2)C)c1c(ccc(c1)N)Cl
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)c1cc(N)ccc1Cl
• InChI: InChI=1S/C14H12ClN3/c1-8-2-5-12-13(6-8)18-14(17-12)10-7-9(16)3-4-11(10)15/h2-7H,16H2,1H3,(H,17,18)
• InChIKey: IMMRDZQCKMEBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(5-methyl-1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 4-chloro-3-(5-methyl-1H-1,3-benzodiazol-2-yl)aniline
• Synonyms: 4-chloro-3-(5-methyl-1H-benzo[d]imidazol-2-yl)aniline

Database IDs

• PubChem SID: 162218541
• PubChem CID: 28691068

CALCULATED PROPERTIES

• Acid pKa: 11.481515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3538737
• LogD (pH = 7.4): 3.5691373
• Log P: 3.5728145
• Molar Refractivity: 84.6165 cm^3
• Polarizability: 29.709951 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true