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

• ChemBase ID: 37974
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1(ON=C(C1)CC)C(=O)O
• Canonical SMILES: CCC1=NOC(C1)C(=O)O
• InChI: InChI=1S/C6H9NO3/c1-2-4-3-5(6(8)9)10-7-4/h5H,2-3H2,1H3,(H,8,9)
• InChIKey: SSLVFWYSBQXENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-Ethyl-4,5-dihydroisoxazole-5-carboxylic acid; 3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid; 3-ethyl-4,5-dihydro-5-isoxazolecarboxylic acid

Database IDs

• CAS Number: 471246-96-5
• MDL Number: MFCD11505277
• PubChem SID: 161001281
• PubChem CID: 12007183

CALCULATED PROPERTIES

• Acid pKa: 3.8729494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99284965
• LogD (pH = 7.4): -2.48835
• Log P: 0.22306642
• Molar Refractivity: 33.0959 cm^3
• Polarizability: 13.099062 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.858

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%