methyl 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 115265
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c1(noc(c1)c1cc2c(OC(C2)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C14H13NO4/c1-8-5-10-6-9(3-4-12(10)18-8)13-7-11(15-19-13)14(16)17-2/h3-4,6-8H,5H2,1-2H3
• InChIKey: XIQPZYSQWFSWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)isoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD11986433
• PubChem SID: 162100717
• PubChem CID: 44116710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3931372
• LogD (pH = 7.4): 2.3931372
• Log P: 2.3931372
• Molar Refractivity: 68.3586 cm^3
• Polarizability: 27.098145 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.637

Product Information

• Purity: 95+