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

• ChemBase ID: 25168
• Molecular Formular: C12H14ClN3
• Molecular Mass: 235.71266
• Monoisotopic Mass: 235.08762514
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1CNCCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCNC1
• InChI: InChI=1S/C12H14ClN3/c13-9-3-4-10-11(6-9)16-12(15-10)8-2-1-5-14-7-8/h3-4,6,8,14H,1-2,5,7H2,(H,15,16)
• InChIKey: WPOKRRBNLJALRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971889
• PubChem SID: 160988475
• PubChem CID: 43114473

CALCULATED PROPERTIES

• Acid pKa: 11.923928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1857989
• LogD (pH = 7.4): 0.008807213
• Log P: 2.2460988
• Molar Refractivity: 64.4916 cm^3
• Polarizability: 26.438372 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false