ethyl 2-chloro-4-methyl-1,3-oxazole-5-carboxylate

• ChemBase ID: 802829
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: o1c(nc(c1C(=O)OCC)C)Cl
• Canonical SMILES: Cc1nc(oc1C(=O)OCC)Cl
• InChI: InChI=1S/C7H8ClNO3/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
• InChIKey: STXSAAHINIUMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-methyl-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4-methyl-1,3-oxazole-5-carboxylate
• Synonyms: ETHYL 2-CHLORO-4-METHYLOXAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 78451-11-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2408078
• LogD (pH = 7.4): 1.2408078
• Log P: 1.2408078
• Molar Refractivity: 43.0362 cm^3
• Polarizability: 16.553019 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%