2-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]acetic acid

• ChemBase ID: 17828
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: C12(CC3(CC(C1)CC(C2)C3)CC(=O)O)n1nc(nn1)C
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
• InChI: InChI=1S/C14H20N4O2/c1-9-15-17-18(16-9)14-5-10-2-11(6-14)4-13(3-10,8-14)7-12(19)20/h10-11H,2-8H2,1H3,(H,19,20)
• InChIKey: CWCSWNJTYZOFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]acetic acid
• IUPAC Traditional name: [3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]acetic acid
• Synonyms: [3-(5-Methyl-tetrazol-2-yl)-adamantan-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD03074485
• PubChem SID: 160981135
• PubChem CID: 4119686

CALCULATED PROPERTIES

• Acid pKa: 4.069346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31868404
• LogD (pH = 7.4): -1.3785955
• Log P: 1.7621665
• Molar Refractivity: 84.2078 cm^3
• Polarizability: 27.563126 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false