2-[(5-chloro-2-fluorophenyl)formamido]-3-hydroxybutanoic acid

• ChemBase ID: 262859
• Molecular Formular: C11H11ClFNO4
• Molecular Mass: 275.6607432
• Monoisotopic Mass: 275.03606374
• SMILES: C(=O)(c1c(ccc(c1)Cl)F)NC(C(=O)O)C(O)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1cc(Cl)ccc1F)O
• InChI: InChI=1S/C11H11ClFNO4/c1-5(15)9(11(17)18)14-10(16)7-4-6(12)2-3-8(7)13/h2-5,9,15H,1H3,(H,14,16)(H,17,18)
• InChIKey: DCRODAOVHRJOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-2-fluorophenyl)formamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-[(5-chloro-2-fluorophenyl)formamido]-3-hydroxybutanoic acid
• Synonyms: 2-[(5-chloro-2-fluorophenyl)formamido]-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD11522406
• PubChem SID: 164318769
• PubChem CID: 43184378

CALCULATED PROPERTIES

• Acid pKa: 3.0991263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1607255
• LogD (pH = 7.4): -2.2508528
• Log P: 1.2107214
• Molar Refractivity: 61.5953 cm^3
• Polarizability: 23.490705 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%