3-[(2-fluoro-5-methylphenyl)carbamoyl]propanoic acid

• ChemBase ID: 57349
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: C(=O)(CCC(=O)O)Nc1c(ccc(c1)C)F
• Canonical SMILES: Cc1cc(NC(=O)CCC(=O)O)c(cc1)F
• InChI: InChI=1S/C11H12FNO3/c1-7-2-3-8(12)9(6-7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
• InChIKey: CHWRAGGSWHBHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluoro-5-methylphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-fluoro-5-methylphenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(2-Fluoro-5-methylphenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 904766-63-8
• MDL Number: MFCD06059320
• PubChem SID: 162062112
• PubChem CID: 6470807

CALCULATED PROPERTIES

• Acid pKa: 4.037358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21829262
• LogD (pH = 7.4): -1.4453201
• Log P: 1.6919422
• Molar Refractivity: 57.0719 cm^3
• Polarizability: 20.944067 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false