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

• ChemBase ID: 41027
• Molecular Formular: C12H8ClN3
• Molecular Mass: 229.66502
• Monoisotopic Mass: 229.04067495
• SMILES: c1(nc2c([nH]1)cccc2)c1c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H8ClN3/c13-11-8(4-3-7-14-11)12-15-9-5-1-2-6-10(9)16-12/h1-7H,(H,15,16)
• InChIKey: ZCWQPSLCNFYEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143426-40-8
• MDL Number: MFCD12025828
• PubChem SID: 162045790
• PubChem CID: 40147976

CALCULATED PROPERTIES

• Acid pKa: 10.968113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8258796
• LogD (pH = 7.4): 2.8898342
• Log P: 2.8908236
• Molar Refractivity: 73.7793 cm^3
• Polarizability: 25.980293 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%