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

• ChemBase ID: 259976
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: n1(c(=O)n(n(c1=O)C)c1ccc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C11H11N3O4/c1-12-10(17)13(2)14(11(12)18)8-5-3-7(4-6-8)9(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: LERHXZJWQQWJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197349
• PubChem SID: 164315886
• PubChem CID: 45791471

CALCULATED PROPERTIES

• Acid pKa: 4.058435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7348288
• LogD (pH = 7.4): -2.4059627
• Log P: 0.7186374
• Molar Refractivity: 61.5091 cm^3
• Polarizability: 22.974123 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.513

Product Information

• Purity: 95%