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

• ChemBase ID: 120956
• Molecular Formular: C8H7N5O2
• Molecular Mass: 205.17348
• Monoisotopic Mass: 205.05997449
• SMILES: c1(nn[nH]n1)c1cc(c(C(=O)O)cc1)N
• Canonical SMILES: OC(=O)c1ccc(cc1N)c1n[nH]nn1
• InChI: InChI=1S/C8H7N5O2/c9-6-3-4(7-10-12-13-11-7)1-2-5(6)8(14)15/h1-3H,9H2,(H,14,15)(H,10,11,12,13)
• InChIKey: BVKCZFZLDIFHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 872473-26-2
• MDL Number: MFCD13812529
• PubChem SID: 162215309
• PubChem CID: 4769991

CALCULATED PROPERTIES

• Acid pKa: 4.3867855
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4054161
• LogD (pH = 7.4): -3.6416867
• Log P: 0.7324628
• Molar Refractivity: 65.3768 cm^3
• Polarizability: 19.216045 Å^3
• Polar Surface Area: 117.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true