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

• ChemBase ID: 30683
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1c(nnn1C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8N4O2/c1-13-11-8(10-12-13)6-2-4-7(5-3-6)9(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: UIFGGGQNSDTGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 211942-53-9
• MDL Number: MFCD06000698
• PubChem SID: 160993990
• PubChem CID: 333944

CALCULATED PROPERTIES

• Acid pKa: 3.694708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.04467755
• LogD (pH = 7.4): -1.5831231
• Log P: 1.7603059
• Molar Refractivity: 75.8924 cm^3
• Polarizability: 19.796741 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

Product Information

• Empirical Formula (Hill Notation): C9H8N4O2

DETAILS

Sigma Aldrich - CBR00117

Other Notes
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Legal Information
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