3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 38035
• Molecular Formular: C12H12ClNO5
• Molecular Mass: 285.68038
• Monoisotopic Mass: 285.04040017
• SMILES: C1(=NOC(C1)C(=O)O)c1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C1=NOC(C1)C(=O)O)Cl
• InChI: InChI=1S/C12H12ClNO5/c1-17-9-5-10(18-2)7(13)3-6(9)8-4-11(12(15)16)19-14-8/h3,5,11H,4H2,1-2H3,(H,15,16)
• InChIKey: IDRVXUULWFWTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(5-Chloro-2,4-dimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06006310
• PubChem SID: 161001342
• PubChem CID: 2974597

CALCULATED PROPERTIES

• Acid pKa: 3.09373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7463029
• LogD (pH = 7.4): -1.6529781
• Log P: 1.3127471
• Molar Refractivity: 66.4662 cm^3
• Polarizability: 25.982395 Å^3
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false