2-[(3,5-dimethoxyphenyl)formamido]acetic acid

• ChemBase ID: 231096
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC(=O)O
• Canonical SMILES: COc1cc(cc(c1)OC)C(=O)NCC(=O)O
• InChI: InChI=1S/C11H13NO5/c1-16-8-3-7(4-9(5-8)17-2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)
• InChIKey: UFBSPOIKQBQXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3,5-dimethoxyphenyl)formamido]acetic acid
• Synonyms: (3,5-Dimethoxy-benzoylamino)-acetic acid

Database IDs

• MDL Number: MFCD03964570
• PubChem SID: 164287006
• PubChem CID: 2384281

CALCULATED PROPERTIES

• Acid pKa: 3.2042491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.063106
• LogD (pH = 7.4): -3.234491
• Log P: 0.21020295
• Molar Refractivity: 59.0441 cm^3
• Polarizability: 22.514114 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%