2-[(2,5-dimethoxyphenyl)carbamoyl]acetic acid

• ChemBase ID: 307854
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)O)OC
• InChI: InChI=1S/C11H13NO5/c1-16-7-3-4-9(17-2)8(5-7)12-10(13)6-11(14)15/h3-5H,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: ZMRQBSALBQMCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dimethoxyphenyl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(2,5-dimethoxyphenyl)carbamoyl]acetic acid
• Synonyms: 3-[(2,5-dimethoxyphenyl)amino]-3-oxopropanoic acid

Database IDs

• CAS Number: 63070-58-6
• MDL Number: MFCD08685821

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0979028
• LogD (pH = 7.4): -2.5516996
• Log P: 0.7878421
• Molar Refractivity: 60.1915 cm^3
• Polarizability: 22.706942 Å^3
• Polar Surface Area: 84.86 Å^2