3-hydroxy-4-[(methoxycarbonyl)amino]benzoic acid

• ChemBase ID: 284069
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: C(=O)(Nc1c(cc(C(=O)O)cc1)O)OC
• Canonical SMILES: COC(=O)Nc1ccc(cc1O)C(=O)O
• InChI: InChI=1S/C9H9NO5/c1-15-9(14)10-6-3-2-5(8(12)13)4-7(6)11/h2-4,11H,1H3,(H,10,14)(H,12,13)
• InChIKey: PSYSRJKBJBODPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[(methoxycarbonyl)amino]benzoic acid
• IUPAC Traditional name: 3-hydroxy-4-[(methoxycarbonyl)amino]benzoic acid
• Synonyms: 3-hydroxy-4-[(methoxycarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD12158585
• PubChem SID: 180669600
• PubChem CID: 56828573

CALCULATED PROPERTIES

• Acid pKa: 3.9142373
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.40802613
• LogD (pH = 7.4): -2.0473824
• Log P: 1.1842649
• Molar Refractivity: 51.7817 cm^3
• Polarizability: 18.991669 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%