2-(3-methyl-5-oxo-4,5-dihydro-1,2-oxazol-4-yl)acetic acid

• ChemBase ID: 256168
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: C1(C(=O)ON=C1C)CC(=O)O
• Canonical SMILES: OC(=O)CC1C(=NOC1=O)C
• InChI: InChI=1S/C6H7NO4/c1-3-4(2-5(8)9)6(10)11-7-3/h4H,2H2,1H3,(H,8,9)
• InChIKey: ZPCMDJHCJUQSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-5-oxo-4,5-dihydro-1,2-oxazol-4-yl)acetic acid
• IUPAC Traditional name: (3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid
• Synonyms: (3-methyl-5-oxo-4,5-dihydroisoxazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD10686784
• PubChem SID: 164312078
• PubChem CID: 42953448

CALCULATED PROPERTIES

• Acid pKa: 3.7980223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4418627
• LogD (pH = 7.4): -2.934768
• Log P: 0.041539896
• Molar Refractivity: 33.7093 cm^3
• Polarizability: 13.277268 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.32

Product Information

• Purity: 95%