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Molecule
Ethyl (3S)-9,10-Difluoro-2,3-Dihydro-3-Methyl-7-Oxo-7H-Pyrido[1,2,3-De]-1,4-Benzoxazine-6-Carboxylate
CAS: 106939-34-8 · C15H13F2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106939-34-8
- Molecular Formula
- C15H13F2NO4
- Molecular Mass
- 309.27 g/mol
Identifiers
CAS Registry Number
106939-34-8
SMILES
CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OC[C@@H]2C
InChI Key
TZSXJUSNOOBBOP-ZETCQYMHSA-N
InChI
InChI=1S/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1
Names and Synonyms
- Ethyl (3S)-9,10-Difluoro-2,3-Dihydro-3-Methyl-7-Oxo-7H-Pyrido[1,2,3-De]-1,4-Benzoxazine-6-Carboxylate Synonym
- 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, ethyl ester, (3S)- Synonym
- 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, ethyl ester, (S)- Synonym
- Ethyl (3S)-9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate Synonym
- Ethyl 9,10-difluoro-3-(S)-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.27 g/mol | CAS Common Chemistry |
| 309.26800000000003 g/mol | RDKit | |
| 309.268 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CN2C3=C(OCC2C)C(F)=C(F)C=C3C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZSXJUSNOOBBOP-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 257-258 °C | CAS Common Chemistry |
| Name | Ethyl (3S)-9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.4098000000000006 | RDKit |
| 2.4098 | RDKit | |
| 2.39 | chempirical lib | |
| Molar Refractivity | 74.28650000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 309.081264336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 309.27 g/mol. Edit any field — others recompute live.
