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

• ChemBase ID: 59750
• Molecular Formular: C8H5BrN4O2
• Molecular Mass: 269.0549
• Monoisotopic Mass: 267.95958742
• SMILES: c1(c(n2nnnc2)ccc(c1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)n1cnnn1
• InChI: InChI=1S/C8H5BrN4O2/c9-5-1-2-7(6(3-5)8(14)15)13-4-10-11-12-13/h1-4H,(H,14,15)
• InChIKey: VIDDNPPUMBJFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09859162
• PubChem SID: 162064513
• PubChem CID: 17571622

CALCULATED PROPERTIES

• Acid pKa: 3.1349437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9011672
• LogD (pH = 7.4): -2.0191994
• Log P: 1.4370056
• Molar Refractivity: 57.8719 cm^3
• Polarizability: 21.037062 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