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

• ChemBase ID: 18966
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(c(onc1CC)C)C(=O)O
• Canonical SMILES: CCc1noc(c1C(=O)O)C
• InChI: InChI=1S/C7H9NO3/c1-3-5-6(7(9)10)4(2)11-8-5/h3H2,1-2H3,(H,9,10)
• InChIKey: RSWFHHWVFZWIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-Methyl-3-ethylisoxazole-4-carboxylic acid; 3-ethyl-5-methylisoxazole-4-carboxylic acid; 3-Ethyl-5-methyl-isoxazole-4-carboxylic acid; 3-Ethyl-5-methylisoxazole-4-carboxylic acid; 3-乙基-5-甲基异恶唑-4-羧酸; 3-乙基-5-甲基异噁唑-4-羧酸

Database IDs

• CAS Number: 17147-85-2
• MDL Number: MFCD03422293
• PubChem SID: 160982273; 24883711
• PubChem CID: 2063310

CALCULATED PROPERTIES

• Acid pKa: 3.759233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7151428
• LogD (pH = 7.4): -2.2539697
• Log P: 1.0268415
• Molar Refractivity: 39.1243 cm^3
• Polarizability: 14.1346 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C; 121-125 °C; 123-125°C
• Hydrophobicity(logP): 0.214

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H9NO3

DETAILS

Sigma Aldrich - 656275

Packaging
1, 10 g in glass bottle