2-{[(2-fluorophenyl)carbamoyl]amino}acetic acid

• ChemBase ID: 259102
• Molecular Formular: C9H9FN2O3
• Molecular Mass: 212.1777632
• Monoisotopic Mass: 212.05972038
• SMILES: C(=O)(Nc1c(F)cccc1)NCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1F)NCC(=O)O
• InChI: InChI=1S/C9H9FN2O3/c10-6-3-1-2-4-7(6)12-9(15)11-5-8(13)14/h1-4H,5H2,(H,13,14)(H2,11,12,15)
• InChIKey: LHVDEGPYBRTXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-fluorophenyl)carbamoyl]amino}acetic acid
• IUPAC Traditional name: {[(2-fluorophenyl)carbamoyl]amino}acetic acid
• Synonyms: 2-{[(2-fluorophenyl)carbamoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD02112804
• PubChem SID: 164315012
• PubChem CID: 4201908

CALCULATED PROPERTIES

• Acid pKa: 3.3926113
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3728662
• LogD (pH = 7.4): -2.6830292
• Log P: 0.72177196
• Molar Refractivity: 50.7954 cm^3
• Polarizability: 18.554508 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%