2-(3-carbamoylphenoxy)acetic acid

• ChemBase ID: 261855
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(c1cc(OCC(=O)O)ccc1)N
• Canonical SMILES: OC(=O)COc1cccc(c1)C(=O)N
• InChI: InChI=1S/C9H9NO4/c10-9(13)6-2-1-3-7(4-6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)
• InChIKey: DCZLMOYGKHSTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carbamoylphenoxy)acetic acid
• IUPAC Traditional name: 3-carbamoylphenoxyacetic acid
• Synonyms: 2-(3-carbamoylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD09943019
• PubChem SID: 164317765
• PubChem CID: 355820

CALCULATED PROPERTIES

• Acid pKa: 3.242184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.093388
• LogD (pH = 7.4): -3.293524
• Log P: 0.14419815
• Molar Refractivity: 47.6842 cm^3
• Polarizability: 18.136515 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.125

Product Information

• Purity: 95%