3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 31987
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1(ON=C(C1)C)(C(=O)O)C
• Canonical SMILES: CC1(CC(=NO1)C)C(=O)O
• InChI: InChI=1S/C6H9NO3/c1-4-3-6(2,5(8)9)10-7-4/h3H2,1-2H3,(H,8,9)
• InChIKey: SKHXMZPMVWJQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid
• Synonyms: 3,5-Dimethyl-4,5-dihydro-isoxazole-5-carboxylic acid; 3,5-dimethyl-4,5-dihydro-5-isoxazolecarboxylic acid; 3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Database IDs

• CAS Number: 908248-87-3
• MDL Number: MFCD11053215
• PubChem SID: 160995294
• PubChem CID: 25220791

CALCULATED PROPERTIES

• Acid pKa: 3.861364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3049
• LogD (pH = 7.4): -2.7735333
• Log P: -0.085642
• Molar Refractivity: 33.1823 cm^3
• Polarizability: 13.099062 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.848

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%