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

• ChemBase ID: 51853
• Molecular Formular: C12H16ClN3
• Molecular Mass: 237.72854
• Monoisotopic Mass: 237.10327521
• SMILES: n1(cnc2c1cccc2)C1CCNCC1.Cl
• Canonical SMILES: N1CCC(CC1)n1cnc2c1cccc2.Cl
• InChI: InChI=1S/C12H15N3.ClH/c1-2-4-12-11(3-1)14-9-15(12)10-5-7-13-8-6-10;/h1-4,9-10,13H,5-8H2;1H
• InChIKey: UHNARRRBAUTZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02178923
• PubChem SID: 162056616
• PubChem CID: 45073802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.390906
• LogD (pH = 7.4): -1.4913723
• Log P: 1.1269382
• Molar Refractivity: 60.0216 cm^3
• Polarizability: 24.621479 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%