4-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 266239
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(ncc[nH]1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C8H13N3/c1-3-9-4-2-7(1)8-10-5-6-11-8/h5-7,9H,1-4H2,(H,10,11)
• InChIKey: YJNKIVCXVAKYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)piperidine
• Synonyms: 4-(1H-imidazol-2-yl)piperidine

Database IDs

• CAS Number: 647024-44-0
• MDL Number: MFCD09908985
• PubChem SID: 164322149
• PubChem CID: 13281190

CALCULATED PROPERTIES

• Acid pKa: 13.590105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.063058
• LogD (pH = 7.4): -2.5787375
• Log P: 0.08141841
• Molar Refractivity: 43.8851 cm^3
• Polarizability: 17.067444 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.058

Product Information

• Purity: 95%; 98%