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

• ChemBase ID: 31911
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(nnnc1)c1c(cc(C(=O)O)cc1)C
• Canonical SMILES: Cc1cc(ccc1n1cnnn1)C(=O)O
• InChI: InChI=1S/C9H8N4O2/c1-6-4-7(9(14)15)2-3-8(6)13-5-10-11-12-13/h2-5H,1H3,(H,14,15)
• InChIKey: FFMBKMDEUZTVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047925
• PubChem SID: 160995218
• PubChem CID: 16775489

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15262993
• LogD (pH = 7.4): -1.6173922
• Log P: 1.1816745
• Molar Refractivity: 55.2903 cm^3
• Polarizability: 19.797913 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.512229

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.4

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%