5-{[(2-chlorophenyl)formamido]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 42361
• Molecular Formular: C12H11ClN2O4
• Molecular Mass: 282.67974
• Monoisotopic Mass: 282.04073452
• SMILES: C1(=NOC(C1)CNC(=O)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C1=NOC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2O4/c13-9-4-2-1-3-8(9)11(16)14-6-7-5-10(12(17)18)15-19-7/h1-4,7H,5-6H2,(H,14,16)(H,17,18)
• InChIKey: SOUMEGUWYCUZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-chlorophenyl)formamido]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[(2-chlorophenyl)formamido]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-{[(2-Chlorobenzoyl)amino]methyl}-4,5-dihydro-3-isoxazolecarboxylic acid

Database IDs

• MDL Number: MFCD01315982
• PubChem SID: 162047124
• PubChem CID: 2764380

CALCULATED PROPERTIES

• Acid pKa: 3.0825381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45535702
• LogD (pH = 7.4): -1.5324394
• Log P: 1.9315052
• Molar Refractivity: 66.9731 cm^3
• Polarizability: 25.632174 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 °C; 152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%