4-chloro-1H-imidazo[4,5-c]pyridine

• ChemBase ID: 65004
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: n1ccc2c(c1Cl)nc[nH]2
• Canonical SMILES: Clc1nccc2c1nc[nH]2
• InChI: InChI=1S/C6H4ClN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)
• InChIKey: DHJMLXBBZRWBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-chloro-1H-imidazo[4,5-c]pyridine
• Synonyms: 4-Chloro-1H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 2770-01-6
• MDL Number: MFCD08689582
• PubChem SID: 162030743
• PubChem CID: 5373364

CALCULATED PROPERTIES

• Acid pKa: 9.8276615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86433154
• LogD (pH = 7.4): 0.8645779
• Log P: 0.8660534
• Molar Refractivity: 38.6777 cm^3
• Polarizability: 15.711723 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%