2-[(3-methoxyphenyl)formamido]acetic acid

• ChemBase ID: 230995
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(NCC(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCC(=O)O
• InChI: InChI=1S/C10H11NO4/c1-15-8-4-2-3-7(5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
• InChIKey: JPKBHIBVUXBFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(3-methoxyphenyl)formamido]acetic acid
• Synonyms: (3-Methoxy-benzoylamino)-acetic acid

Database IDs

• CAS Number: 57728-61-7
• MDL Number: MFCD00640946
• PubChem SID: 164286905
• PubChem CID: 585524

CALCULATED PROPERTIES

• Acid pKa: 3.3636463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7544283
• LogD (pH = 7.4): -3.0439487
• Log P: 0.3678742
• Molar Refractivity: 52.5809 cm^3
• Polarizability: 19.958216 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.855

Product Information

• Purity: 95%