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Cas Database

Name	2-(Carbomethoxy)-3-tropinone	EINECS	237-344-8
CAS No.	36127-17-0	Density	1.173 g/cm³
PSA	46.61000	LogP	0.14910
Solubility	N/A	Melting Point	104℃ (approx)
Formula	C₁₀H₁₀N₂O₄S	Boiling Point	294.108 °C at 760 mmHg
Molecular Weight	197.234	Flash Point	131.672 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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;	Article Data	14

2-(Carbomethoxy)-3-tropinone Synthetic route

: 532-24-1
tropinone

: 616-38-6
carbonic acid dimethyl ester

: 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone

Conditions

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

Conditions	Yield
With phosphate buffer In water at 20℃; for 24h; pH=8.0; Decarboxylation; demethoxycarbonylation;	A 55% B 13%

1-methyl-pyrrolidine-diacetic acid-(2.5)-dimethyl ester: 1-methyl-pyrrolidine-diacetic acid-(2.5)-dimethyl ester

: 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone

Conditions

Conditions	Yield
With 4-methylisopropylbenzene; sodium at 160 - 170℃;

: 638-37-9
butanedial

: 74-89-5
methylamine

dipotassium salt of acetone-α.α'-dicarboxylic acid monomethyl ester: dipotassium salt of acetone-α.α'-dicarboxylic acid monomethyl ester

: 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone

Conditions

Conditions	Yield
With water; methylamine hydrochloride at -5℃;

tropinone-dicarboxylic acid-(2.4)-dimethyl ester: tropinone-dicarboxylic acid-(2.4)-dimethyl ester

: 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone

Conditions

Conditions	Yield
With hydrogenchloride
With potassium hydroxide

Lipase PS: Lipase PS

: 100371-46-8
3-oxo-tropane-2,4-dicarboxylic acid dimethyl ester

: 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone

Conditions

Conditions	Yield
In toluene	48.5 mol %

: 36127-17-0
(+/-)-2-(carbomethoxy)-3-tropinone

: 50373-09-6
S-(+)-allopseudoecgonine methyl ester

Conditions

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

: (rac.)-(1R*,5S*)-8-methyl-3-trifluoromethanesulfonyloxy-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid 2-methyl ester

Conditions

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

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

Conditions	Yield
With sodium tetrahydroborate In methanol at -30℃; for 4h;

2-(Carbomethoxy)-3-tropinone 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

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