6-chloro-3H-imidazo[4,5-c]pyridin-4-amine

• ChemBase ID: 90725
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: n1c(cc2c(c1N)[nH]cn2)Cl
• Canonical SMILES: Clc1nc(N)c2c(c1)nc[nH]2
• InChI: InChI=1S/C6H5ClN4/c7-4-1-3-5(6(8)11-4)10-2-9-3/h1-2H,(H2,8,11)(H,9,10)
• InChIKey: TTZXYGSHDKSCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3H-imidazo[4,5-c]pyridin-4-amine
• IUPAC Traditional name: 6-chloro-3H-imidazo[4,5-c]pyridin-4-amine
• Synonyms: 6-Chloro-3H-imidazo[4,5-c]pyridin-4-amine; 4-Amino-6-chloro-3H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 52559-17-8
• PubChem SID: 162077465
• PubChem CID: 12081574

CALCULATED PROPERTIES

• Acid pKa: 11.62041
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5735577
• LogD (pH = 7.4): 0.63076675
• Log P: 0.631585
• Molar Refractivity: 43.6916 cm^3
• Polarizability: 16.829382 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266(dec.)°C

Safety Information

• Storage Warning: Harmful