1-(1H-1,2,3,4-tetrazol-1-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 71480
• Molecular Formular: C8H12N4O2
• Molecular Mass: 196.20648
• Monoisotopic Mass: 196.09602564
• SMILES: n1(C2(C(=O)O)CCCCC2)nnnc1
• Canonical SMILES: OC(=O)C1(CCCCC1)n1cnnn1
• InChI: InChI=1S/C8H12N4O2/c13-7(14)8(4-2-1-3-5-8)12-6-9-10-11-12/h6H,1-5H2,(H,13,14)
• InChIKey: SRMRVJLGPHYGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3,4-tetrazol-1-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(1,2,3,4-tetrazol-1-yl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(1H-Tetrazol-1-yl)cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD13176377
• PubChem SID: 162037063
• PubChem CID: 45496096

CALCULATED PROPERTIES

• Acid pKa: 3.4824655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1504266
• LogD (pH = 7.4): -2.5224395
• Log P: 0.8581127
• Molar Refractivity: 60.6732 cm^3
• Polarizability: 18.198265 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT