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

• ChemBase ID: 228367
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(NCC(=O)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-2-16-9-5-3-8(4-6-9)11(15)12-7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: GPMRNXJNBIOINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethoxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-ethoxyphenyl)formamido]acetic acid
• Synonyms: (4-Ethoxy-benzoylamino)-acetic acid

Database IDs

• CAS Number: 51220-52-1
• MDL Number: MFCD00827160
• PubChem SID: 164284277
• PubChem CID: 937988

CALCULATED PROPERTIES

• Acid pKa: 3.1258535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6219602
• LogD (pH = 7.4): -2.7329226
• Log P: 0.72468215
• Molar Refractivity: 57.3295 cm^3
• Polarizability: 21.782335 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.384

Product Information

• Purity: 95%