3-(2-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 17719
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: C1(=NOC(C1)(C(=O)O)C)c1c(cccc1)Cl
• Canonical SMILES: OC(=O)C1(C)ON=C(C1)c1ccccc1Cl
• InChI: InChI=1S/C11H10ClNO3/c1-11(10(14)15)6-9(13-16-11)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: ZRRIBPPHPPYNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(2-Chloro-phenyl)-5-methyl-4,5-dihydro-isoxazole-5-carboxylic acid; 3-(2-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07186536
• PubChem SID: 160981026
• PubChem CID: 3164162

CALCULATED PROPERTIES

• Acid pKa: 3.3915434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37275466
• LogD (pH = 7.4): -0.84856486
• Log P: 2.1989133
• Molar Refractivity: 58.2531 cm^3
• Polarizability: 22.684067 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.96

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%