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| CAS No.: | 36127-17-0 |
|---|---|
| Name: | 2-CARBOMETHOXY-3-TROPINONE |
| Molecular Structure: | |
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| Formula: | C10H10N2O4S |
| Molecular Weight: | 197.234 |
| Synonyms: | 1αH,5αH-Tropane-2-carboxylic acid, 3-oxo-, methyl ester (8CI);2-Tropanecarboxylic acid, 3-oxo-, methyl ester (6CI);2-(Methoxycarbonyl)-3-tropanone;8-Methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester;NSC72911; |
| EINECS: | 237-344-8 |
| Density: | 1.173 g/cm3 |
| Melting Point: | 104℃ (approx) |
| Boiling Point: | 294.108 °C at 760 mmHg |
| Flash Point: | 131.672 °C |
| PSA: | 46.61000 |
| LogP: | 0.14910 |
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- 852475-26-4MC1568
| Conditions | Yield |
|---|---|
| With methanol; sodium hydride In cyclohexane for 1.75h; Heating; | 80% |
- 100371-46-8
3-oxo-tropane-2,4-dicarboxylic acid dimethyl ester
A
- 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone
B
- 532-24-1
tropinone
| Conditions | Yield |
|---|---|
| With phosphate buffer In water at 20℃; for 24h; pH=8.0; Decarboxylation; demethoxycarbonylation; | A 55% B 13% |
- 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone
| Conditions | Yield |
|---|---|
| With 4-methylisopropylbenzene; sodium at 160 - 170℃; |
| Conditions | Yield |
|---|---|
| With water; methylamine hydrochloride at -5℃; |
- 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone
| Conditions | Yield |
|---|---|
| With hydrogenchloride | |
| With potassium hydroxide |
- 100371-46-8
3-oxo-tropane-2,4-dicarboxylic acid dimethyl ester
- 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone
| Conditions | Yield |
|---|---|
| In toluene | 48.5 mol % |
- 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone
- 50373-09-6
S-(+)-allopseudoecgonine methyl ester
| Conditions | Yield |
|---|---|
| With hydrogen; platinum(IV) oxide In ethanol under 2585.7 Torr; for 96h; | 90% |
- 37595-74-7
N,N-phenylbistrifluoromethane-sulfonimide
- 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone
| Conditions | Yield |
|---|---|
| Stage #1: (+/-)-2-(carbomethoxy)-3-tropinone With sodium hydride In tetrahydrofuran at 0℃; for 0.333333h; Stage #2: N,N-phenylbistrifluoromethane-sulfonimide In tetrahydrofuran at 0 - 20℃; | 78% |
- 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone
- 134753-23-4
C10H16(2)HNO3
| Conditions | Yield |
|---|---|
| With sodium borodeuteride In deuteromethanol |
- 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone
- 46255-79-2
methyl (endo, endo)-3-hydroxy-8-methyl-8-azabicyclo<3.2.1>octan-2-carboxylate
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In methanol at -30℃; for 4h; |
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Specification
The 2-(Carbomethoxy)-3-tropinone, with the CAS registry number 36127-17-0, is also known as 2-Tropanecarboxylic acid, 3-oxo-, methyl ester (6CI). This chemical's molecular formula is C10H10N2O4S and molecular weight is 197.23. What's more, its systematic name is Methyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.
Physical properties of 2-(Carbomethoxy)-3-tropinone are: (1)ACD/LogP: -0.609; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.75; (4)ACD/LogD (pH 7.4): -1.08; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 3.75; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 49.69 cm3; (15)Molar Volume: 168.115 cm3; (16)Polarizability: 19.699×10-24cm3; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.173 g/cm3; (19)Flash Point: 131.672 °C; (20)Enthalpy of Vaporization: 53.373 kJ/mol; (21)Boiling Point: 294.108 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C1C(=O)CC2N(C)C1CC2
(2)Std. InChI: InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3
(3)Std. InChIKey: WXEMSGQRTGSYOG-UHFFFAOYSA-N