2-(4-carbamoylphenoxy)acetic acid

• ChemBase ID: 264067
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(c1ccc(OCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)COc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C9H9NO4/c10-9(13)6-1-3-7(4-2-6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)
• InChIKey: FUKPHJNVITWAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoylphenoxy)acetic acid
• IUPAC Traditional name: 4-carbamoylphenoxyacetic acid
• Synonyms: 2-(4-carbamoylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD02600649
• PubChem SID: 164319977
• PubChem CID: 3545366

CALCULATED PROPERTIES

• Acid pKa: 3.2344182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.100722
• LogD (pH = 7.4): -3.2949936
• Log P: 0.14419815
• Molar Refractivity: 47.6842 cm^3
• Polarizability: 18.135952 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.125

Product Information

• Purity: 95%