7-(2-fluorophenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 31235
• Molecular Formular: C11H8FN5O2
• Molecular Mass: 261.2119232
• Monoisotopic Mass: 261.06620274
• SMILES: n12c(nnn2)NC(=CC1c1c(F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1=CC(n2c(N1)nnn2)c1ccccc1F
• InChI: InChI=1S/C11H8FN5O2/c12-7-4-2-1-3-6(7)9-5-8(10(18)19)13-11-14-15-16-17(9)11/h1-5,9H,(H,18,19)(H,13,14,16)
• InChIKey: WVWHNVZWMSFXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-fluorophenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-(2-fluorophenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 7-(2-Fluoro-phenyl)-4,7-dihydro-tetrazolo[1,5-a]-pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD07790231
• PubChem SID: 160994542
• PubChem CID: 6494214

CALCULATED PROPERTIES

• Acid pKa: 3.6058748
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.82601124
• LogD (pH = 7.4): -2.277331
• Log P: 1.0636904
• Molar Refractivity: 77.8853 cm^3
• Polarizability: 22.89692 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false