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Name
(S)-10-(Cyanomethyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid
- EINECS
- CAS No. 176760-98-8
- Density 1.55 g/cm3
- Solubility
- Melting Point
- Formula C15H11FN2O4
- Boiling Point 556.795 °C at 760 mmHg
- Molecular Weight 302.262
- Flash Point 290.539 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylicacid, 10-(cyanomethyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (S)-;
- PSA 92.32000
- LogP 1.85828
(S)-10-(Cyanomethyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid Specification
The CAS register number of (S)-10-(Cyanomethyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid is 176760-98-8. It also can be called as (3S)-10-(Cyanomethyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid and the systematic name about this chemical is 7H-1,4-Oxazino[2,3,4-ij]quinoline-6-carboxylic acid, 10-(cyanomethyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)-.
Physical properties about (S)-10-(Cyanomethyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid are: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 90.63Å2; (7)Index of Refraction: 1.653; (8)Molar Refractivity: 71.42 cm3; (9)Molar Volume: 195 cm3; (10)Surface Tension: 74.1 dyne/cm; (11)Density: 1.54 g/cm3; (12)Flash Point: 290.5 °C; (13)Enthalpy of Vaporization: 88.22 kJ/mol; (14)Boiling Point: 556.8 °C at 760 mmHg; (15)Vapour Pressure: 3.11E-13 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: OC(=O)C/3=C/N1c2c(cc(F)c(CC#N)c2OC[C@@H]1C)C\3=O
2.InChI: InChI=1/C15H11FN2O4/c1-7-6-22-14-8(2-3-17)11(16)4-9-12(14)18(7)5-10(13(9)19)15(20)21/h4-5,7H,2,6H2,1H3,(H,20,21)/t7-/m0/s1
3.InChIKey: QUJCKRUSTOSCPX-ZETCQYMHBM
4.Std. InChI: InChI=1S/C15H11FN2O4/c1-7-6-22-14-8(2-3-17)11(16)4-9-12(14)18(7)5-10(13(9)19)15(20)21/h4-5,7H,2,6H2,1H3,(H,20,21)/t7-/m0/s1
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