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

• ChemBase ID: 31238
• Molecular Formular: C11H9N5O2
• Molecular Mass: 243.22146
• Monoisotopic Mass: 243.07562455
• SMILES: n12c(nnn1)NC(=CC2c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1=CC(n2c(N1)nnn2)c1ccccc1
• InChI: InChI=1S/C11H9N5O2/c17-10(18)8-6-9(7-4-2-1-3-5-7)16-11(12-8)13-14-15-16/h1-6,9H,(H,17,18)(H,12,13,15)
• InChIKey: ZGTZWBRETITZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07643305
• PubChem SID: 160994545
• PubChem CID: 6017535

CALCULATED PROPERTIES

• Acid pKa: 3.7910447
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7898649
• LogD (pH = 7.4): -2.3455188
• Log P: 0.9209885
• Molar Refractivity: 77.6689 cm^3
• Polarizability: 23.107796 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