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

• ChemBase ID: 31289
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1(C23CC4(C(=O)O)CC(C3)CC(C2)C4)nncn1
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)n1nncn1
• InChI: InChI=1S/C12H16N4O2/c17-10(18)11-2-8-1-9(3-11)5-12(4-8,6-11)16-14-7-13-15-16/h7-9H,1-6H2,(H,17,18)
• InChIKey: HBNIPLONHFFQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03074460
• PubChem SID: 160994596
• PubChem CID: 3505941

CALCULATED PROPERTIES

• Acid pKa: 3.8097727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25324723
• LogD (pH = 7.4): -1.818357
• Log P: 1.4395106
• Molar Refractivity: 75.0342 cm^3
• Polarizability: 24.061838 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.133

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%