2-[(2,3-dichlorophenyl)formamido]propanoic acid

• ChemBase ID: 258636
• Molecular Formular: C10H9Cl2NO3
• Molecular Mass: 262.08936
• Monoisotopic Mass: 260.99594851
• SMILES: c1(C(=O)NC(C(=O)O)C)c(c(Cl)ccc1)Cl
• Canonical SMILES: CC(C(=O)O)NC(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H9Cl2NO3/c1-5(10(15)16)13-9(14)6-3-2-4-7(11)8(6)12/h2-5H,1H3,(H,13,14)(H,15,16)
• InChIKey: DSSCFIPJBPCSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dichlorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(2,3-dichlorophenyl)formamido]propanoic acid
• Synonyms: 2-[(2,3-dichlorophenyl)formamido]propanoic acid

Database IDs

• MDL Number: MFCD09816174
• PubChem SID: 164314546
• PubChem CID: 20117642

CALCULATED PROPERTIES

• Acid pKa: 3.0376508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12575223
• LogD (pH = 7.4): -1.167551
• Log P: 2.3023992
• Molar Refractivity: 60.2212 cm^3
• Polarizability: 23.170189 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%