4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoic acid

• ChemBase ID: 17413
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(Cn2cnnn2)ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C9H8N4O2/c14-9(15)8-3-1-7(2-4-8)5-13-6-10-11-12-13/h1-4,6H,5H2,(H,14,15)
• InChIKey: CYMQAEKQHNYLMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(1,2,3,4-tetrazol-1-ylmethyl)benzoic acid
• Synonyms: 4-Tetrazol-1-ylmethyl-benzoic acid; 4-(1H-tetrazol-1-ylmethyl)benzoic acid; 4-((1H-tetrazol-1-yl)methyl)benzoic acid

Database IDs

• CAS Number: 728024-58-6
• MDL Number: MFCD06016186
• PubChem SID: 160980720
• PubChem CID: 1419071

CALCULATED PROPERTIES

• Acid pKa: 4.110469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.66899073
• LogD (pH = 7.4): -2.357563
• Log P: 0.73476774
• Molar Refractivity: 65.4034 cm^3
• Polarizability: 19.157452 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