2-(6-chloropyridin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 249830
• Molecular Formular: C12H8ClN3
• Molecular Mass: 229.66502
• Monoisotopic Mass: 229.04067495
• SMILES: c1(nc2c([nH]1)cccc2)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H8ClN3/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H,15,16)
• InChIKey: YCANYPPCSFCTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloropyridin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(6-chloropyridin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(6-chloropyridin-3-yl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD00243530
• PubChem SID: 164305740
• PubChem CID: 1488390

CALCULATED PROPERTIES

• Acid pKa: 11.257372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7897623
• LogD (pH = 7.4): 2.8893263
• Log P: 2.8908236
• Molar Refractivity: 73.7793 cm^3
• Polarizability: 25.964472 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 200°C
• Hydrophobicity(logP): 3.088

Product Information

• Purity: 95%