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

• ChemBase ID: 14760
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(nnnc1C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C9H8N4O2/c1-6-10-11-12-13(6)8-4-2-7(3-5-8)9(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: LKOPFDHSPOYDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64170-57-6
• MDL Number: MFCD00458484
• PubChem SID: 160978067
• PubChem CID: 3155249

CALCULATED PROPERTIES

• Acid pKa: 4.5106897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23912092
• LogD (pH = 7.4): -2.009002
• Log P: 0.7913178
• Molar Refractivity: 54.6898 cm^3
• Polarizability: 19.795778 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.178

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%