4-[(2-methoxy-2-oxoethyl)amino]benzoic acid

• ChemBase ID: 311926
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(c1ccc(NCC(=O)OC)cc1)O
• Canonical SMILES: COC(=O)CNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H11NO4/c1-15-9(12)6-11-8-4-2-7(3-5-8)10(13)14/h2-5,11H,6H2,1H3,(H,13,14)
• InChIKey: VFVUJOLENLODRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
• Synonyms: 4-[(2-methoxy-2-oxoethyl)amino]benzoic acid

Database IDs

• CAS Number: 70857-08-8
• MDL Number: MFCD03716589

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.122708224
• LogD (pH = 7.4): -1.9003172
• Log P: 0.7274842
• Molar Refractivity: 54.3617 cm^3
• Polarizability: 20.154879 Å^3
• Polar Surface Area: 75.63 Å^2