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

• ChemBase ID: 244432
• Molecular Formular: C6H12ClN5
• Molecular Mass: 189.64598
• Monoisotopic Mass: 189.07812309
• SMILES: c1(nn[nH]n1)C1NCCCC1.Cl
• Canonical SMILES: C1CCC(NC1)c1n[nH]nn1.Cl
• InChI: InChI=1S/C6H11N5.ClH/c1-2-4-7-5(3-1)6-8-10-11-9-6;/h5,7H,1-4H2,(H,8,9,10,11);1H
• InChIKey: CYUBOONRIHEHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628530
• PubChem SID: 164300342
• PubChem CID: 71757502

CALCULATED PROPERTIES

• Acid pKa: 6.029166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0783474
• LogD (pH = 7.4): -0.65460217
• Log P: -0.58018386
• Molar Refractivity: 42.6551 cm^3
• Polarizability: 15.418937 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): -0.102

Product Information

• Purity: 95%