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| CAS No.: | 65202-62-2 |
|---|---|
| Name: | methyl 3,4,5,7-tetrahydro-3-oxoisoxazolo[5,4-c]pyridine-6(2H)-carboxylate |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H10N2O4 |
| Molecular Weight: | 198.178 |
| Synonyms: | Methyl 3-oxo-3,4,5,7-tetrahydro[1,2]oxazolo[5,4-c]pyridine-6(2H)-carboxylate; |
| EINECS: | 265-618-7 |
| Density: | 1.438 g/cm3 |
| Boiling Point: | 388.3 °C at 760 mmHg |
| Flash Point: | 188.7 °C |
| PSA: | 75.80000 |
| LogP: | 0.44260 |
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- Total:3 Page 1 of 1 1
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Specification
The Isoxazolo[5,4-c]pyridine-6(2H)-carboxylicacid, 3,4,5,7-tetrahydro-3-oxo-, methyl ester, with the CAS registry number 65202-62-2, is also known as Methyl 3-oxo-3,4,5,7-tetrahydro[1,2]oxazolo[5,4-c]pyridine-6(2H)-carboxylate. Its EINECS registry number is 265-618-7. This chemical's molecular formula is C8H10N2O4 and molecular weight is 198.18. What's more, its IUPAC name is called Methyl 3-oxo-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carboxylate.
Physical properties about Isoxazolo[5,4-c]pyridine-6(2H)-carboxylicacid, 3,4,5,7-tetrahydro-3-oxo-, methyl ester are: (1)ACD/LogP: 0.369; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1.12; (6)ACD/BCF (pH 7.4): 1.12; (7)ACD/KOC (pH 5.5): 37.82; (8)ACD/KOC (pH 7.4): 37.82; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 67.87 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 45.701 cm3; (15)Molar Volume: 137.81 cm3; (16)Polarizability: 18.117×10-24cm3; (17)Surface Tension: 56.066 dyne/cm; (18)Density: 1.438 g/cm3; (19)Flash Point: 188.7 °C; (20)Enthalpy of Vaporization: 66.24 kJ/mol; (21)Boiling Point: 388.3 °C at 760 mmHg; (22)Vapour Pressure: 1.38E-06 mmHg at 25 °C.
Preparation of Isoxazolo[5,4-c]pyridine-6(2H)-carboxylicacid, 3,4,5,7-tetrahydro-3-oxo-, methyl ester: this chemical can be prepared by 4-ethyl 1-methyl 3-oxopiperidine-1,4-dicarboxylate. This reaction needs reagents hydroxylamine and NaOH at temperature of 0-5 °C. The reaction time is 1 hour. The yield is 76 %.
![Isoxazolo[5,4-c]pyridine-6(2H)-carboxylicacid, 3,4,5,7-tetrahydro-3-oxo-, methyl ester can be prepared by 4-ethyl 1-methyl 3-oxopiperidine-1,4-dicarboxylate.](/UserFilesUpload/Preparation of Isoxazolo[5,4-c]pyridine-6(2H)-carboxylicacid, 3,4,5,7-tetrahydro-3-oxo-, methyl ester.jpg)
Uses of Isoxazolo[5,4-c]pyridine-6(2H)-carboxylicacid, 3,4,5,7-tetrahydro-3-oxo-, methyl ester: it is used to produce other chemicals. For example, it can react with benzenesulfonyl chloride to get 6-methoxycarbonyl-3-phenylsulfonyloxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine. This reaction needs reagent triethylamine and solvent tetrahydrofuran at ambient temperature. The reaction time is 18 hours. The yield is 73 %.
![Isoxazolo[5,4-c]pyridine-6(2H)-carboxylicacid, 3,4,5,7-tetrahydro-3-oxo-, methyl ester can react with benzenesulfonyl chloride to get 6-methoxycarbonyl-3-phenylsulfonyloxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine.](/UserFilesUpload/Uses of Isoxazolo[5,4-c]pyridine-6(2H)-carboxylicacid, 3,4,5,7-tetrahydro-3-oxo-, methyl ester.jpg)
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)N2CCC\1=C(\ONC/1=O)C2
(2) InChI: InChI=1S/C8H10N2O4/c1-13-8(12)10-3-2-5-6(4-10)14-9-7(5)11/h2-4H2,1H3,(H,9,11)
(3) InChIKey: CNEXRJOZCQIOAP-UHFFFAOYSA-N