dimethyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 11429
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: c1(c(onc1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)noc1C
• InChI: InChI=1S/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9)
• InChIKey: IJEUISLJVBUNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: dimethyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3,5-Dimethyl-4-isoxazolecarboxylic acid; 3,5-Dimethylisoxazole-4-carboxylic acid; 3,5-Dimethylisoxazole-4-carboxylic acid; 3,5-Dimethylisoxasole-4-carboxylic acid; 3,5-二甲基异噁唑-4-羧酸; 3,5-二甲基异恶唑-4-羧酸

Database IDs

• CAS Number: 2510-36-3
• EC Number: 219-724-5
• MDL Number: MFCD00051657
• Beilstein Number: 115819
• PubChem SID: 24883909; 160974736; 24882880
• PubChem CID: 75636

CALCULATED PROPERTIES

• Acid pKa: 3.762258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4128902
• LogD (pH = 7.4): -2.9532442
• Log P: 0.32630563
• Molar Refractivity: 34.4974 cm^3
• Polarizability: 12.325682 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C; 141-145 °C(lit.); 142 - 144 °C
• Partition Coefficient: 0.459

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: > 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H7NO3

DETAILS

Sigma Aldrich - 652873

Packaging
1 g in glass bottle

Sigma Aldrich - 637653

Packaging
1, 5 g in glass bottle