3-(4-carbamoylphenoxy)propanoic acid

• ChemBase ID: 277985
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(c1ccc(cc1)OCCC(=O)O)N
• Canonical SMILES: OC(=O)CCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C10H11NO4/c11-10(14)7-1-3-8(4-2-7)15-6-5-9(12)13/h1-4H,5-6H2,(H2,11,14)(H,12,13)
• InChIKey: CSTBCJWJCTZYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carbamoylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-carbamoylphenoxy)propanoic acid
• Synonyms: 3-(4-carbamoylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09948835
• PubChem SID: 164333895
• PubChem CID: 13953818

CALCULATED PROPERTIES

• Acid pKa: 3.598314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5157843
• LogD (pH = 7.4): -2.9624202
• Log P: 0.3812109
• Molar Refractivity: 52.3836 cm^3
• Polarizability: 19.957748 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.385

Product Information

• Purity: 95%