methyl 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 37908
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: c1(noc(c1)c1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H13NO5/c1-16-10-5-4-8(6-12(10)17-2)11-7-9(14-19-11)13(15)18-3/h4-7H,1-3H3
• InChIKey: WHIZBBOEHIOEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylate
• Synonyms: Methyl 5-(3,4-dimethoxyphenyl)isoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD03778970
• PubChem SID: 161001215
• PubChem CID: 645390

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7790024
• LogD (pH = 7.4): 1.7790024
• Log P: 1.7790024
• Molar Refractivity: 67.0934 cm^3
• Polarizability: 26.761929 Å^3
• Polar Surface Area: 70.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.97474

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%