4-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acid

• ChemBase ID: 31157
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nnnc1C)c1cc(C(=O)O)ccc1C
• Canonical SMILES: Cc1ccc(cc1n1nnnc1C)C(=O)O
• InChI: InChI=1S/C10H10N4O2/c1-6-3-4-8(10(15)16)5-9(6)14-7(2)11-12-13-14/h3-5H,1-2H3,(H,15,16)
• InChIKey: JUVLUXMKGXUHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoic acid
• Synonyms: 4-Methyl-3-(5-methyl-tetrazol-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD11048480
• PubChem SID: 160994464
• PubChem CID: 25777401

CALCULATED PROPERTIES

• Acid pKa: 4.1321607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07835402
• LogD (pH = 7.4): -1.7737124
• Log P: 1.3047392
• Molar Refractivity: 59.731 cm^3
• Polarizability: 21.550924 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false