methyl 6-chloro-4-(13C,2H3)methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

• ChemBase ID: 164201
• Molecular Formular: C11H10ClNO4
• Molecular Mass: 256.64705484
• Monoisotopic Mass: 256.03319032
• SMILES: c1(cc(cc2c1OCC(=O)N2[13CH3])Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)cc2c1OCC(=O)N2[13CH3]
• InChI: InChI=1S/C11H10ClNO4/c1-13-8-4-6(12)3-7(11(15)16-2)10(8)17-5-9(13)14/h3-4H,5H2,1-2H3/i1+1
• InChIKey: KZFHRCILXZTJNB-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-4-(^1^3C,^2H₃)methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
• IUPAC Traditional name: methyl 6-chloro-4-(^1^3C,^2H₃)methyl-3-oxo-2H-1,4-benzoxazine-8-carboxylate
• Synonyms: 6-Chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxylic Acid-13C,d3 Methyl Ester

Database IDs

• PubChem SID: 162258336
• PubChem CID: 71314713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2262017
• LogD (pH = 7.4): 1.2262017
• Log P: 1.2262017
• Molar Refractivity: 60.7711 cm^3
• Polarizability: 23.424334 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C365303

Labelled Azasetron intermediate.

REFERENCES

• Kawakita, T., et al.: Chem. Pharm. Bull., 40, 624 (1992)