3-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 259011
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(ncc[nH]1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1ncc[nH]1
• InChI: InChI=1S/C8H13N3/c1-2-7(6-9-3-1)8-10-4-5-11-8/h4-5,7,9H,1-3,6H2,(H,10,11)
• InChIKey: CFZKRYFTIHMWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)piperidine
• Synonyms: 3-(1H-imidazol-2-yl)piperidine

Database IDs

• CAS Number: 90747-55-0
• MDL Number: MFCD09908987
• PubChem SID: 164314921
• PubChem CID: 13281195

CALCULATED PROPERTIES

• Acid pKa: 13.478914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7481284
• LogD (pH = 7.4): -2.061198
• Log P: 0.23732588
• Molar Refractivity: 43.7311 cm^3
• Polarizability: 17.067072 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.092

Product Information

• Purity: 95%