methyl 1-[(4-methoxyphenyl)methyl]-2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carboxylate

• ChemBase ID: 50611
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: c1(ccc2c(n1)OCC(=O)N2Cc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)COc2c1ccc(n2)C(=O)OC
• InChI: InChI=1S/C17H16N2O5/c1-22-12-5-3-11(4-6-12)9-19-14-8-7-13(17(21)23-2)18-16(14)24-10-15(19)20/h3-8H,9-10H2,1-2H3
• InChIKey: VCMOVOZPHNAFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(4-methoxyphenyl)methyl]-2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carboxylate
• IUPAC Traditional name: methyl 1-[(4-methoxyphenyl)methyl]-2-oxo-3H-pyrido[2,3-b][1,4]oxazine-6-carboxylate
• Synonyms: Methyl 1-(4-methoxybenzyl)-2-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxylate; Methyl 1-(4-methoxybenzyl)-2-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxylate

Database IDs

• CAS Number: 1203499-28-8
• MDL Number: MFCD13176671
• PubChem SID: 162055374
• PubChem CID: 46737984

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7515941
• LogD (pH = 7.4): 1.7515943
• Log P: 1.7515943
• Molar Refractivity: 84.8267 cm^3
• Polarizability: 32.69738 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C17H16N2O5

DETAILS

Sigma Aldrich - ADE001260

Other Notes
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