3-amino-4-[(2H-1,3-benzodioxol-5-ylmethylidene)amino]benzoic acid

• ChemBase ID: 74628
• Molecular Formular: C15H12N2O4
• Molecular Mass: 284.26678
• Monoisotopic Mass: 284.07970687
• SMILES: N(=C\c1cc2c(cc1)OCO2)/c1ccc(cc1N)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)/N=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12N2O4/c16-11-6-10(15(18)19)2-3-12(11)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-7H,8,16H2,(H,18,19)
• InChIKey: BZKWQOKSMHKAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(2H-1,3-benzodioxol-5-ylmethylidene)amino]benzoic acid
• IUPAC Traditional name: 3-amino-4-[(2H-1,3-benzodioxol-5-ylmethylidene)amino]benzoic acid
• Synonyms: 3-amino-4-(1-aza-2-benzo[3,4-d]1,3-dioxolen-5-ylvinyl)benzoic acid

Database IDs

• MDL Number: MFCD00170133
• PubChem SID: 162039547
• PubChem CID: 2737751

CALCULATED PROPERTIES

• Acid pKa: 4.808132
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5266025
• LogD (pH = 7.4): -0.24718133
• Log P: 2.2993972
• Molar Refractivity: 79.1111 cm^3
• Polarizability: 28.425224 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true