CAS No.112726-66-6,BTCP HCL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	112726-66-6
Name:	BTCP HCL
Article Data:	3

Formula:	C₁₉H₂₅NS
Molecular Weight:	299.48
Synonyms:	1-[1-(2-Benzo[b]thienyl)cyclohexyl]piperidine;BTCP;1-(1-Benzo(b)thien-2-ylcyclohexyl)piperidine;N-[1-(2-Benzo[b]thiophenyl)cyclohexyl]piperidine;1-Btcp;1-[1-(1-Benzothiophen-2-yl)cyclohexyl]piperidine;
Density:	1.135 g/cm³
Melting Point:	80℃ (ethanol )
Boiling Point:	425.4 °C at 760 mmHg
Flash Point:	211.1 °C
Solubility:	Water: >180 mg/mL
Appearance:	White solid
Transport Information:	UN 2811 6.1/PG 2
PSA:	31.48000
LogP:	5.48450

Synthetic route

: 36748-89-7
2-iodobenzothiophene

: 3867-15-0
1-piperidinocyclohexylcarbonitrile

: 112726-66-6
1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine

Conditions

Conditions	Yield
With magnesium 1.) ether, 2.) reflux, 16 h; Yield given. Multistep reaction;

: 111-24-0
1,5-dibromo-pentane

: 143603-26-3
1-(2-benzothiophenyl)cyclohexylamine

: 112726-66-6
1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine

Conditions

Conditions	Yield
With potassium carbonate 1.) DMF, 60 deg C, 48 h, 2.) DMF, heating, 24 h; Yield given. Multistep reaction;
With potassium carbonate 1) DMF, 60 deg C, 48 h, 2) 60 deg C, 24 h; Yield given. Multistep reaction;

: 6774-43-2
1-(benzo[b]thiophen-2-yl)cyclohexan-1-ol

: 112726-66-6
1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: NaN3, CF3COOH / CHCl3 / 0 - 20 °C 2: LiAlH4 / tetrahydrofuran; diethyl ether / Ambient temperature 3: 2.) K2CO3 / 1.) DMF, 60 deg C, 48 h, 2.) DMF, heating, 24 h View Scheme
Multi-step reaction with 3 steps 1: NaN3, CF3CO2H / CHCl3 / 20 °C 2: LiAlH4 / diethyl ether; tetrahydrofuran / 20 °C 3: 2) K2CO3 / 1) DMF, 60 deg C, 48 h, 2) 60 deg C, 24 h View Scheme

: 108-94-1
cyclohexanone

hydrogen: hydrogen

: 112726-66-6
1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1.) n-BuLi / 1.) Et2O, hexane, RT, 2.) Et2O, hexane, RT 2: NaN3, CF3COOH / CHCl3 / 0 - 20 °C 3: LiAlH4 / tetrahydrofuran; diethyl ether / Ambient temperature 4: 2.) K2CO3 / 1.) DMF, 60 deg C, 48 h, 2.) DMF, heating, 24 h View Scheme

: 143603-25-2
2-(1-Azido-cyclohexyl)-benzo[b]thiophene

: 112726-66-6
1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: LiAlH4 / tetrahydrofuran; diethyl ether / Ambient temperature 2: 2.) K2CO3 / 1.) DMF, 60 deg C, 48 h, 2.) DMF, heating, 24 h View Scheme
Multi-step reaction with 2 steps 1: LiAlH4 / diethyl ether; tetrahydrofuran / 20 °C 2: 2) K2CO3 / 1) DMF, 60 deg C, 48 h, 2) 60 deg C, 24 h View Scheme

: 95-15-8
Benzo[b]thiophene

potassium permanganate: potassium permanganate

: 112726-66-6
1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1.) n-BuLi / 1.) Et2O, hexane, RT, 2.) Et2O, hexane, RT 2: NaN3, CF3COOH / CHCl3 / 0 - 20 °C 3: LiAlH4 / tetrahydrofuran; diethyl ether / Ambient temperature 4: 2.) K2CO3 / 1.) DMF, 60 deg C, 48 h, 2.) DMF, heating, 24 h View Scheme

: 108-94-1
cyclohexanone

oxygen: oxygen

: 112726-66-6
1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1) butyllithium / 1) ether, hexane, 2 h, 20 deg C 2: NaN3, CF3CO2H / CHCl3 / 20 °C 3: LiAlH4 / diethyl ether; tetrahydrofuran / 20 °C 4: 2) K2CO3 / 1) DMF, 60 deg C, 48 h, 2) 60 deg C, 24 h View Scheme

: 95-15-8
Benzo[b]thiophene

sulfur: sulfur

: 112726-66-6
1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1) butyllithium / 1) ether, hexane, 2 h, 20 deg C 2: NaN3, CF3CO2H / CHCl3 / 20 °C 3: LiAlH4 / diethyl ether; tetrahydrofuran / 20 °C 4: 2) K2CO3 / 1) DMF, 60 deg C, 48 h, 2) 60 deg C, 24 h View Scheme

: 95-15-8
Benzo[b]thiophene

: 112726-66-6
1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) n-BuLi, 2.) iodine / 1.) ether, hexane, -20 deg C, 2.) reflux, 30 min 2: 1.) Mg / 1.) ether, 2.) reflux, 16 h View Scheme

: 112726-66-6
1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine

A: 143603-50-3
1-<1-(7-nitro-2-benzothienyl)cyclohexyl>piperidine

B: 143603-49-0
1-<1-(5-nitro-2-benzothienyl)cyclohexyl>piperidine

C: 143603-63-8
1-<1-(4-nitro-2-benzothienyl)cyclohexyl>piperidine

Conditions

Conditions	Yield
With trifluoroacetic acid; sodium nitrite at 20℃; for 3h;	A 20% B 9% C 60%

...Expand

Raw Materials

108-94-1

3867-15-0

36748-89-7

6774-43-2

95-15-8

Total:58 Page 1 of 2 1 2 Next>>

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Specification

The Piperidine,1-(1-benzo[b]thien-2-ylcyclohexyl)- with CAS registry number of 112726-66-6 is also known as N-[1-(2-Benzo[b]thiophenyl)cyclohexyl]piperidine. The IUPAC name is 1-[1-(1-Benzothiophen-2-yl)cyclohexyl]piperidine. In addition, the formula is C₁₉H₂₅NS and the molecular weight is 299.47. This chemical is a white solid that soluble in water.

Physical properties about Piperidine,1-(1-benzo[b]thien-2-ylcyclohexyl)- are: (1)ACD/LogP: 7.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.27; (4)ACD/LogD (pH 7.4): 5.86; (5)ACD/BCF (pH 5.5): 221.58; (6)ACD/BCF (pH 7.4): 8699.92; (7)ACD/KOC (pH 5.5): 269.43; (8)ACD/KOC (pH 7.4): 10578.84; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.622; (13)Molar Refractivity: 92.91 cm³; (14)Molar Volume: 263.8 cm³; (15)Surface Tension: 48.9 dyne/cm; (16)Density: 1.135 g/cm³; (17)Flash Point: 211.1 °C; (18)Enthalpy of Vaporization: 68 kJ/mol; (19)Boiling Point: 425.4 °C at 760 mmHg; (20)Vapour Pressure: 1.92E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4
2. InChI: InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
3. InChIKey: RGSVXQJPSWZXOP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 100mg/kg (100mg/kg)		United States Patent Document. Vol. #5248686,