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

• ChemBase ID: 57883
• Molecular Formular: C6H11N5
• Molecular Mass: 153.18504
• Monoisotopic Mass: 153.10144538
• SMILES: [nH]1c(nnn1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C6H11N5/c1-3-7-4-2-5(1)6-8-10-11-9-6/h5,7H,1-4H2,(H,8,9,10,11)
• InChIKey: FNVMYJMQMQSCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112626-97-8
• MDL Number: MFCD13188625
• PubChem SID: 162062646
• PubChem CID: 22498328

CALCULATED PROPERTIES

• Acid pKa: 4.7477818
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.366172
• LogD (pH = 7.4): -2.2985215
• Log P: -2.3001292
• Molar Refractivity: 43.1909 cm^3
• Polarizability: 15.354251 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C6H11N5

DETAILS

Sigma Aldrich - CBR00177

Other Notes
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Legal Information
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