2-[(4-methoxyphenyl)formamido]acetic acid

• ChemBase ID: 40973
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(NCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
• InChIKey: SIEIOUWSTGWJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)formamido]acetic acid
• Synonyms: (4-Methoxy-benzoylamino)-acetic acid; 2-(4-Methoxybenzamido)acetic acid; 2-[(4-Methoxybenzoyl)amino]acetic acid; N-(4-Methoxybenzoyl)glycine

Database IDs

• CAS Number: 13214-64-7
• MDL Number: MFCD00181815
• PubChem SID: 162045736
• PubChem CID: 128847

CALCULATED PROPERTIES

• Acid pKa: 3.1277122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9770521
• LogD (pH = 7.4): -3.0894487
• Log P: 0.3678742
• Molar Refractivity: 52.5809 cm^3
• Polarizability: 19.957632 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 158 °C; 155-158°C; 165 - 167°C
• Partition Coefficient: 0.666
• Hydrophobicity(logP): 0.855

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%