4-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-ethyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 33790
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1(c(Cc2c(onc2C)C)c(on1)CC)C(=O)O
• Canonical SMILES: CCc1onc(c1Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C12H14N2O4/c1-4-10-9(11(12(15)16)14-18-10)5-8-6(2)13-17-7(8)3/h4-5H2,1-3H3,(H,15,16)
• InChIKey: DPORKVGKYHVVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-ethyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-ethyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-[(3,5-Dimethylisoxazol-4-yl)methyl]-5-ethylisoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12026940
• PubChem SID: 160997097
• PubChem CID: 25219364

CALCULATED PROPERTIES

• Acid pKa: 3.694817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08265109
• LogD (pH = 7.4): -1.4186474
• Log P: 1.8905791
• Molar Refractivity: 64.9783 cm^3
• Polarizability: 23.274055 Å^3
• Polar Surface Area: 89.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false