3-[(2-chloro-4-fluorophenyl)formamido]propanoic acid

• ChemBase ID: 258477
• Molecular Formular: C10H9ClFNO3
• Molecular Mass: 245.6347632
• Monoisotopic Mass: 245.02549905
• SMILES: c1(c(cc(cc1)F)Cl)C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C10H9ClFNO3/c11-8-5-6(12)1-2-7(8)10(16)13-4-3-9(14)15/h1-2,5H,3-4H2,(H,13,16)(H,14,15)
• InChIKey: CYDYRLGZDCSWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chloro-4-fluorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(2-chloro-4-fluorophenyl)formamido]propanoic acid
• Synonyms: 3-[(2-chloro-4-fluorobenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09046552
• PubChem SID: 164314387
• PubChem CID: 16774176

CALCULATED PROPERTIES

• Acid pKa: 3.4615767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51928735
• LogD (pH = 7.4): -1.8772069
• Log P: 1.5093049
• Molar Refractivity: 55.8383 cm^3
• Polarizability: 20.997223 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%