benzyl 4-methyl-1,3-oxazole-5-carboxylate

• ChemBase ID: 292389
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: Cc1c(ocn1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(c1ocnc1C)OCc1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-9-11(16-8-13-9)12(14)15-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
• InChIKey: NALGHKDUINONLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-methyl-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: benzyl 4-methyl-1,3-oxazole-5-carboxylate
• Synonyms: Benzyl 4-methyloxazole-5-carboxylate

Database IDs

• CAS Number: 1071676-06-6
• PubChem SID: 180677920
• PubChem CID: 70701066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6944585
• LogD (pH = 7.4): 1.6944586
• Log P: 1.6944586
• Molar Refractivity: 57.8743 cm^3
• Polarizability: 22.113424 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%