2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]benzoic acid

• ChemBase ID: 264889
• Molecular Formular: C10H9N5O3
• Molecular Mass: 247.21016
• Monoisotopic Mass: 247.07053917
• SMILES: n1nn(cn1)CC(=O)Nc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)Cn1cnnn1
• InChI: InChI=1S/C10H9N5O3/c16-9(5-15-6-11-13-14-15)12-8-4-2-1-3-7(8)10(17)18/h1-4,6H,5H2,(H,12,16)(H,17,18)
• InChIKey: BQJGXIYZXXFPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]benzoic acid
• IUPAC Traditional name: 2-[2-(1,2,3,4-tetrazol-1-yl)acetamido]benzoic acid
• Synonyms: 2-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]benzoic acid

Database IDs

• MDL Number: MFCD09944470
• PubChem SID: 164320799
• PubChem CID: 24705100

CALCULATED PROPERTIES

• Acid pKa: 3.556719
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3645126
• LogD (pH = 7.4): -2.7850816
• Log P: 0.5725798
• Molar Refractivity: 75.1527 cm^3
• Polarizability: 22.359945 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%