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

• ChemBase ID: 268959
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: n1c([nH]c2c1c(Cl)ccc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C13H10ClN3/c14-10-2-1-3-11-12(10)17-13(16-11)8-4-6-9(15)7-5-8/h1-7H,15H2,(H,16,17)
• InChIKey: OYRGQZGEESTQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 4-(4-chloro-1H-1,3-benzodiazol-2-yl)aniline
• Synonyms: 4-(4-chloro-1H-1,3-benzodiazol-2-yl)aniline

Database IDs

• MDL Number: MFCD00443933
• PubChem SID: 164324869
• PubChem CID: 774877

CALCULATED PROPERTIES

• Acid pKa: 11.411859
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0157964
• LogD (pH = 7.4): 3.0587816
• Log P: 3.059393
• Molar Refractivity: 79.5753 cm^3
• Polarizability: 27.965088 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.407

Product Information

• Purity: 95%