4-(3,5-dioxo-1,2,4-triazolidin-1-yl)benzoic acid

• ChemBase ID: 257143
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: c1(=O)[nH]c(=O)[nH]n1c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H7N3O4/c13-7(14)5-1-3-6(4-2-5)12-9(16)10-8(15)11-12/h1-4H,(H,13,14)(H2,10,11,15,16)
• InChIKey: YQYOELVNRKANRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dioxo-1,2,4-triazolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(3,5-dioxo-1,2,4-triazolidin-1-yl)benzoic acid
• Synonyms: 4-(3,5-dioxo-1,2,4-triazolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD11099591
• PubChem SID: 164313053
• PubChem CID: 39869836

CALCULATED PROPERTIES

• Acid pKa: 4.0608735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1987404
• LogD (pH = 7.4): -3.3517087
• Log P: 0.2712853
• Molar Refractivity: 51.7157 cm^3
• Polarizability: 19.346132 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%