5-(1H-1,2,3,4-tetrazol-1-yl)benzene-1,3-dicarboxylic acid

• ChemBase ID: 59984
• Molecular Formular: C9H6N4O4
• Molecular Mass: 234.16834
• Monoisotopic Mass: 234.03890469
• SMILES: n1(nnnc1)c1cc(C(=O)O)cc(C(=O)O)c1
• Canonical SMILES: OC(=O)c1cc(cc(c1)n1cnnn1)C(=O)O
• InChI: InChI=1S/C9H6N4O4/c14-8(15)5-1-6(9(16)17)3-7(2-5)13-4-10-11-12-13/h1-4H,(H,14,15)(H,16,17)
• InChIKey: LTXHNRONGYGYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,2,3,4-tetrazol-1-yl)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(1,2,3,4-tetrazol-1-yl)benzene-1,3-dicarboxylic acid
• Synonyms: 5-(1H-Tetrazol-1-yl)isophthalic acid

Database IDs

• MDL Number: MFCD11108897
• PubChem SID: 162064747
• PubChem CID: 42570229

CALCULATED PROPERTIES

• Acid pKa: 3.3993144
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0564651
• LogD (pH = 7.4): -6.1284575
• Log P: 0.32583597
• Molar Refractivity: 57.5053 cm^3
• Polarizability: 20.50931 Å^3
• Polar Surface Area: 118.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false