4-[(2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]benzoic acid

• ChemBase ID: 84020
• Molecular Formular: C13H11NO5
• Molecular Mass: 261.23014
• Monoisotopic Mass: 261.06372246
• SMILES: N(C1=C(OCC)C(=O)C1=O)c1ccc(cc1)C(=O)O
• Canonical SMILES: CCOC1=C(C(=O)C1=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H11NO5/c1-2-19-12-9(10(15)11(12)16)14-8-5-3-7(4-6-8)13(17)18/h3-6,14H,2H2,1H3,(H,17,18)
• InChIKey: AEGBMTWMWGFBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]benzoic acid
• IUPAC Traditional name: 4-[(2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]benzoic acid
• Synonyms: 4-[(2-ethoxy-3,4-dioxocyclobut-1-enyl)amino]benzoic acid

Database IDs

• CAS Number: 175204-30-5
• MDL Number: MFCD00179350
• PubChem SID: 162071136
• PubChem CID: 1797931

CALCULATED PROPERTIES

• Acid pKa: 4.6308537
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.40222394
• LogD (pH = 7.4): -1.3750079
• Log P: 1.3254814
• Molar Refractivity: 69.5417 cm^3
• Polarizability: 24.80403 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds