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

• ChemBase ID: 118498
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(nnnc1)c1cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(cc1n1cnnn1)C(=O)O
• InChI: InChI=1S/C9H8N4O2/c1-6-2-3-7(9(14)15)4-8(6)13-5-10-11-12-13/h2-5H,1H3,(H,14,15)
• InChIKey: XZRNKOJTMCWOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046878
• PubChem SID: 162103153
• PubChem CID: 16774490

CALCULATED PROPERTIES

• Acid pKa: 4.1326456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20095214
• LogD (pH = 7.4): -1.8964608
• Log P: 1.1816745
• Molar Refractivity: 55.2903 cm^3
• Polarizability: 19.797602 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.323

Product Information

• Purity: 95+%