2-[(3,4-dimethoxyphenyl)formamido]acetic acid

• ChemBase ID: 119961
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)NCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCC(=O)O
• InChI: InChI=1S/C11H13NO5/c1-16-8-4-3-7(5-9(8)17-2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)
• InChIKey: GQAFLXWXUIESMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)formamido]acetic acid
• Synonyms: 2-(3,4-dimethoxybenzamido)acetic acid; (3,4-Dimethoxy-benzoylamino)-acetic acid

Database IDs

• CAS Number: 59893-89-9
• MDL Number: MFCD01247281
• PubChem SID: 162108213
• PubChem CID: 855034

CALCULATED PROPERTIES

• Acid pKa: 3.0158978
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2378836
• LogD (pH = 7.4): -3.262474
• Log P: 0.21020295
• Molar Refractivity: 59.0441 cm^3
• Polarizability: 22.514935 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.533

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds