2-[4-(carbamoylmethyl)phenoxy]acetic acid

• ChemBase ID: 261345
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(Cc1ccc(OCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)COc1ccc(cc1)CC(=O)N
• InChI: InChI=1S/C10H11NO4/c11-9(12)5-7-1-3-8(4-2-7)15-6-10(13)14/h1-4H,5-6H2,(H2,11,12)(H,13,14)
• InChIKey: GSGVYLIJWJIKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(carbamoylmethyl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(carbamoylmethyl)phenoxyacetic acid
• Synonyms: 2-[4-(carbamoylmethyl)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD08753562
• PubChem SID: 164317255
• PubChem CID: 17608055

CALCULATED PROPERTIES

• Acid pKa: 3.4525979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9128339
• LogD (pH = 7.4): -3.2646446
• Log P: 0.124363534
• Molar Refractivity: 51.7356 cm^3
• Polarizability: 20.160591 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.338

Product Information

• Purity: 95%