5-(1H-1,3-benzodiazol-2-yl)-2-chloroaniline

• ChemBase ID: 120653
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(c(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H10ClN3/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2,(H,16,17)
• InChIKey: OSHHUWPYKZAALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215006
• PubChem CID: 884685

CALCULATED PROPERTIES

• Acid pKa: 11.489688
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.911342
• LogD (pH = 7.4): 3.0571132
• Log P: 3.059393
• Molar Refractivity: 79.5753 cm^3
• Polarizability: 27.94501 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true