CAS No.98977-36-7,1-Boc-3-piperidone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	98977-36-7
Name:	1-Boc-3-piperidone
Article Data:	44

Formula:	C₁₀H₁₇NO₃
Molecular Weight:	199.25
Synonyms:	tert-butyl 3-oxopiperidine-1-carboxylate;1-N-Boc-3-piperidone;N-Boc-3-piperidinone;N-(tert-Butoxycarbonyl)-3-piperidinone;3-Oxopiperidine, N-BOC protected;N-Boc-3-piperidone;1-Boc-3-piperidone, 98%;Boc-3-piperidone;tert-butyl-3-oxopiperidine-1-carboxylate;3-Oxo-piperidine-1-carboxylic acid tert-butyl ester;
EINECS:	629-575-1
Density:	1.099 g/cm³
Melting Point:	35-40 °C(lit.)
Boiling Point:	289.825 °C at 760 mmHg
Flash Point:	129.082 °C
Solubility:	It is insoluble in water.
Appearance:	white to yellow low melting solid
Safety:	24/25
PSA:	46.61000
LogP:	1.52430

Synthetic route

: 85275-45-2
N-tert-butoxycarbonyl-3-piperidinol

: 98977-36-7
3-oxo-piperidine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
With sodium hypochlorite solution; sodium hydrogencarbonate; potassium bromide In dichloromethane at 5 - 10℃; pH=8.5; Reagent/catalyst;	99.4%
With Dess-Martin periodane In dichloromethane at 20℃; for 22h; Inert atmosphere;	97%
With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; sodium bromide In diethyl ether; water; toluene at 0 - 4℃;	95%

: 1-benzyl-piperidin-3-one hydrochloride hydrate

: 98977-36-7
3-oxo-piperidine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
With hydrogen; palladium dihydroxide In methanol; dichloromethane	97%

: 40114-49-6
1-benzyl-3-piperidone

: 24424-99-5
di-tert-butyl dicarbonate

: 98977-36-7
3-oxo-piperidine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
Stage #1: 1-benzyl-3-piperidone With hydrogenchloride; palladium 10% on activated carbon; hydrogen In methanol; water at 20℃; for 2h; Stage #2: With N-ethyl-N,N-diisopropylamine In methanol; water for 0.5h; Stage #3: di-tert-butyl dicarbonate In methanol; water at 20℃; for 5h; Concentration; Reagent/catalyst;	84.2%

: 1179348-67-4
C12H23NO4S

: 98977-36-7
3-oxo-piperidine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
With bis(1,5-cyclooctadiene)diiridium(I) dichloride In 1,2-dichloro-ethane at 70℃;	82%
With bis(1,5-cyclooctadiene)diiridium(I) dichloride In 1,2-dichloro-ethane at 70℃; for 18h; Inert atmosphere;	82%

: 79-37-8
oxalyl dichloride

: 85275-45-2
N-tert-butoxycarbonyl-3-piperidinol

: 98977-36-7
3-oxo-piperidine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
With ammonium chloride; trimethylamine In dichloromethane; dimethyl sulfoxide	78%

: 276872-89-0
tert-butyl 3-methylidenepiperidine-1-carboxylate

: 98977-36-7
3-oxo-piperidine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
With 2,6-dimethylpyridine; sodium periodate; ruthenium(III) chloride trihydrate In dichloromethane; water; acetonitrile at 20℃; for 1h; Inert atmosphere;	68%

: 24424-99-5
di-tert-butyl dicarbonate

: 50717-82-3, 74279-87-1, 74279-88-2
piperidin-3-one

: 98977-36-7
3-oxo-piperidine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran at 0℃; for 2h; Yield given;
With sodium hydrogencarbonate In tetrahydrofuran for 4h;	2.93 g
With sodium hydrogencarbonate In tetrahydrofuran; water for 4h;

: C12H24NO3S(1+)*Cl(1-)

: 98977-36-7
3-oxo-piperidine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 0℃; for 1h; Swern oxidation;

: 24424-99-5
di-tert-butyl dicarbonate

: 1-benzyl-3-piperidone monohydrochloride monohydrate

: 98977-36-7
3-oxo-piperidine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
Stage #1: 1-benzyl-3-piperidone monohydrochloride monohydrate With hydrogen; palladium on activated charcoal In methanol under 2844.31 Torr; Stage #2: di-tert-butyl dicarbonate With sodium hydrogencarbonate In tetrahydrofuran for 48h;	56.6 g

: 6859-99-0
3-hydroxypiperazine

: 98977-36-7
3-oxo-piperidine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NaOH / tetrahydrofuran; H2O / 1 h / 20 °C 2: triethylamine; SO3*NMe3; DMSO / 18 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: NaOH / H2O; tetrahydrofuran / 1 h / 20 °C 2: 15.6 g / triethylamine; trioxide-trimethylamine complex / dimethylsulfoxide / 18 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: NaOH / tetrahydrofuran; H2O / 1 h / 20 °C 2: 15.6 g / DMSO; SO3*Me3N; triethylamine / 18 h / 20 °C View Scheme

Raw Materials

79-37-8

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Specification

1-Boc-3-piperidone, with the CAS Number 98977-36-7, is also called 1-(tert-Butoxycarbonyl)-3-piperidone~tert-Butyl 3-oxo-1-piperidinecarboxylate; 1-Boc-3-piperidinone; T-BUTYL-3-PIPERIDONE-1-CARBOXYLATE; TERT-BUTYL 3-OXOPIPERIDINE-1-CARBOXYLATE; N-Boc-3-piperidone. And it is white to yellow solid or liquid. 1-Boc-3-piperidone is useful in stereocontrolled synthesis of chiral compounds.

Physical properties about 1-Boc-3-piperidone are: (1)ACD/LogP: 0.761; (2)ACD/LogD (pH 5.5): 0.76; (3)ACD/LogD (pH 7.4): 0.76; (4)ACD/BCF (pH 5.5): 2.23; (5)ACD/BCF (pH 7.4): 2.23; (6)ACD/KOC (pH 5.5): 61.81; (7)ACD/KOC (pH 7.4): 61.81; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.481; (11)Molar Refractivity: 51.57 cm³; (12)Molar Volume: 181.195 cm³; (13)Polarizability: 20.444 10-24cm³; (14)Surface Tension: 39.5019989013672 dyne/cm; (15)Density: 1.1 g/cm³; (16)Flash Point: 129.082 °C; (17)Enthalpy of Vaporization: 52.915 kJ/mol; (18)Boiling Point: 289.825 °C at 760 mmHg; (19)Vapour Pressure: 0.0020000000949949 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)SMILES:CC(C)(C)OC(=O)N1CCCC(=O)C1;
(2)Std. InChI:InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h4-7H2,1-3H3;
(3)Std. InChIKey:RIFXIGDBUBXKEI-UHFFFAOYSA-N