3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 85601
• Molecular Formular: C11H7Cl2NO3
• Molecular Mass: 272.08418
• Monoisotopic Mass: 270.98029845
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)O
• Canonical SMILES: Clc1cccc(c1c1noc(c1C(=O)O)C)Cl
• InChI: InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)
• InChIKey: WQXUUMUOERZZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic Acid; 5-Methyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylic Acid; 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic Acid; 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid; 4-Carboxy-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole; 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid; 3-(2,6-二氯苯基)-5-甲基异唑-4-羧酸

Database IDs

• CAS Number: 3919-76-4
• EC Number: 223-487-3
• MDL Number: MFCD00051658
• Beilstein Number: 806524
• PubChem SID: 162072717
• PubChem CID: 77521

CALCULATED PROPERTIES

• Acid pKa: 3.9189513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.848655
• LogD (pH = 7.4): 0.23239721
• Log P: 3.4361005
• Molar Refractivity: 64.2797 cm^3
• Polarizability: 25.222607 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-white Solid
• Melting Point: 128 - 130°C; 221-225°C; 221-225°C
• Hydrophobicity(logP): 2.465

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 95%; 97%; 98%; 98+%

DETAILS

Toronto Research Chemicals - D435975

Used in the preparation of isoxazolyl penicillin derivatives.