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

• ChemBase ID: 30960
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: C1(ON=C(C1)C)C(=O)O
• Canonical SMILES: CC1=NOC(C1)C(=O)O
• InChI: InChI=1S/C5H7NO3/c1-3-2-4(5(7)8)9-6-3/h4H,2H2,1H3,(H,7,8)
• InChIKey: ADUZMHIDLNHECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 473700-52-6
• MDL Number: MFCD11048467
• PubChem SID: 160994267
• PubChem CID: 12007182

CALCULATED PROPERTIES

• Acid pKa: 3.734726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8497239
• LogD (pH = 7.4): -3.2461967
• Log P: -0.57191575
• Molar Refractivity: 28.469 cm^3
• Polarizability: 11.290195 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.329

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%