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

• ChemBase ID: 59983
• Molecular Formular: C9H6N4O4
• Molecular Mass: 234.16834
• Monoisotopic Mass: 234.03890469
• SMILES: n1(c2c(C(=O)O)ccc(c2)C(=O)O)nnnc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)n1cnnn1)C(=O)O
• InChI: InChI=1S/C9H6N4O4/c14-8(15)5-1-2-6(9(16)17)7(3-5)13-4-10-11-12-13/h1-4H,(H,14,15)(H,16,17)
• InChIKey: NCIYPDVJXCHPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09996876
• PubChem SID: 162064746
• PubChem CID: 42481169

CALCULATED PROPERTIES

• Acid pKa: 2.754442
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.6443872
• LogD (pH = 7.4): -6.1926746
• Log P: 0.32583597
• Molar Refractivity: 57.5053 cm^3
• Polarizability: 20.515398 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