6-chloro-2-(pyridin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 246588
• Molecular Formular: C12H8ClN3
• Molecular Mass: 229.66502
• Monoisotopic Mass: 229.04067495
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)c1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)c1ccccn1
• InChI: InChI=1S/C12H8ClN3/c13-8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)
• InChIKey: AIASBFLKLNIZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(pyridin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-(pyridin-2-yl)-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-(pyridin-2-yl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD11226373
• PubChem SID: 164302498
• PubChem CID: 186763

CALCULATED PROPERTIES

• Acid pKa: 10.126218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0562758
• LogD (pH = 7.4): 3.0557792
• Log P: 3.0564969
• Molar Refractivity: 72.346 cm^3
• Polarizability: 25.906849 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.257

Product Information

• Purity: 95%