methyl 4-benzoyl-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 267906
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: c1(c(noc1C)C(=O)OC)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)c1noc(c1C(=O)c1ccccc1)C
• InChI: InChI=1S/C13H11NO4/c1-8-10(11(14-18-8)13(16)17-2)12(15)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: SWXYJRINEROENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-benzoyl-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 4-benzoyl-5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: methyl 4-benzoyl-5-methyl-1,2-oxazole-3-carboxylate

Database IDs

• MDL Number: MFCD16547672
• PubChem SID: 164323816
• PubChem CID: 47003153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1860328
• LogD (pH = 7.4): 2.1860328
• Log P: 2.1860328
• Molar Refractivity: 64.8785 cm^3
• Polarizability: 24.211784 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%