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

• ChemBase ID: 242291
• Molecular Formular: C6H12ClN5
• Molecular Mass: 189.64598
• Monoisotopic Mass: 189.07812309
• SMILES: c1(nnn[nH]1)C1CNCCC1.Cl
• Canonical SMILES: C1CCC(CN1)c1nnn[nH]1.Cl
• InChI: InChI=1S/C6H11N5.ClH/c1-2-5(4-7-3-1)6-8-10-11-9-6;/h5,7H,1-4H2,(H,8,9,10,11);1H
• InChIKey: KSOUXMGCAWTMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22566018
• PubChem SID: 164298201
• PubChem CID: 71756982

CALCULATED PROPERTIES

• Acid pKa: 4.534539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1850426
• LogD (pH = 7.4): -2.141922
• Log P: -2.1431317
• Molar Refractivity: 43.0369 cm^3
• Polarizability: 15.35414 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.342

Product Information

• Purity: 95%