3-(2H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase ID: 276096
• Molecular Formular: C6H11N5
• Molecular Mass: 153.18504
• Monoisotopic Mass: 153.10144538
• SMILES: c1(nn[nH]n1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1n[nH]nn1
• InChI: InChI=1S/C6H11N5/c1-2-5(4-7-3-1)6-8-10-11-9-6/h5,7H,1-4H2,(H,8,9,10,11)
• InChIKey: LKEFVXLZSZMMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC Traditional name: 3-(2H-1,2,3,4-tetrazol-5-yl)piperidine
• Synonyms: 3-(2H-1,2,3,4-tetrazol-5-yl)piperidine

Database IDs

• MDL Number: MFCD19382037
• PubChem SID: 164332006
• PubChem CID: 10374637

CALCULATED PROPERTIES

• Acid pKa: 7.2065663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8038812
• LogD (pH = 7.4): -1.5958481
• Log P: -1.4460285
• Molar Refractivity: 42.9111 cm^3
• Polarizability: 15.344166 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.332

Product Information

• Purity: 95%