2-(piperidin-4-yl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 254693
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: n1c([nH]c2c1cccc2)C1CCNCC1.Cl
• Canonical SMILES: N1CCC(CC1)c1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C12H15N3.ClH/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9;/h1-4,9,13H,5-8H2,(H,14,15);1H
• InChIKey: JUPRHWFNRDEYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)-1H-1,3-benzodiazole hydrochloride
• Synonyms: 2-piperidin-4-yl-1H-benzimidazole hydrochloride

Database IDs

• MDL Number: MFCD02178927
• PubChem SID: 164310603
• PubChem CID: 43810493

CALCULATED PROPERTIES

• Acid pKa: 12.387169
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1550696
• LogD (pH = 7.4): -1.0642433
• Log P: 1.4861466
• Molar Refractivity: 59.8408 cm^3
• Polarizability: 24.622198 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%