CAS No.115103-54-3,Tiagabine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115103-54-3
Name:	Tiagabine
Article Data:	5

Formula:	C₂₀H₂₅NO₂S₂
Molecular Weight:	375.556
Synonyms:	3-Piperidinecarboxylicacid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, (3R)- (9CI);3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, (R)-;(R)-Tiagabine; Gabatril; NO 050328; NO 328; TGB; Tiagabine
Density:	1.208 g/cm³
Melting Point:	192 °C
Boiling Point:	568 °C at 760 mmHg
Flash Point:	297.3 °C
Appearance:	white to off-white crystalline solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	97.02000
LogP:	5.78470

Synthetic route

: 145821-58-5
ethyl (R)-1-<4,4-bis(3-methyl-2-thienyl)-3-butenyl>-3-piperidinecarboxylate

: 115103-54-3
tiagabine

Conditions

Conditions	Yield
With hydrogenchloride In water	90%
With hydrogenchloride In water	90%
With hydrogenchloride In water	86%
With hydrogenchloride In water	86%
With sodium hydroxide In ethanol for 4h; Ambient temperature;

: tiagabine hydrochloride

: 115103-54-3
tiagabine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In water at 20℃; for 3h; Product distribution / selectivity;
With sodium hydroxide In water pH=6; Product distribution / selectivity; Aqueous phosphate buffer; Sonographic reaction; No light exposure;
Stage #1: tiagabine hydrochloride With sodium hydroxide In dichloromethane; water at 20℃; for 1 - 2.5h; Stage #2: With sodium hydrogencarbonate In dichloromethane; water at 20℃; for 1 - 2h; Product distribution / selectivity;

: 14282-76-9
2-bromo-3-methylthiophene

: 115103-54-3
tiagabine

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 1.) Mg / 1.) Et2O, 1 h, 2.) Et2O, 1 h 2: 76 percent / MnO2 / CH2Cl2 / 16 h / Ambient temperature 3: 1.) Mg / 1.) THF, reflux, 0.5 h, 2.) THF, reflux, 1.5 h 4: 46 percent / 48percent aq. HBr / acetic acid / 1.5 h / 10 °C 5: 50 percent / KI, K2CO3 / acetone / 44 h / Ambient temperature 6: 12 M aq. NaOH / ethanol / 4 h / Ambient temperature View Scheme
Multi-step reaction with 4 steps 1: 1.) n-BuLi / 1.) Et2O, 10 deg C, 15 min, 2.) Et2O, -70 deg C, 2.5 h 2: 20percent aq. H2SO4 / propan-2-ol / 3 h / Ambient temperature 3: 50 percent / KI, K2CO3 / acetone / 44 h / Ambient temperature 4: 12 M aq. NaOH / ethanol / 4 h / Ambient temperature View Scheme
Multi-step reaction with 6 steps 1.1: magnesium / tetrahydrofuran / 1 h / 35 °C 1.2: 2 h / 0 °C / Reflux 2.1: hydrogenchloride / water; methanol / 1 °C / Reflux 3.1: triethylamine / diethyl ether / 1 h 4.1: potassium iodide; potassium carbonate / acetone / 120 h / 20 °C 5.1: sodium hydroxide / water; methanol / 2 h / 20 - 50 °C 6.1: hydrogen; C63H78IrNOP(2+)*C32H12BF24(1-) / methanol / 12 h / 60 °C / 4560.31 Torr / Autoclave View Scheme

: 5834-16-2
3-methyl-2-thiophenecarboxaldehdye

: 115103-54-3
tiagabine

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 1.) Mg / 1.) Et2O, 1 h, 2.) Et2O, 1 h 2: 76 percent / MnO2 / CH2Cl2 / 16 h / Ambient temperature 3: 1.) Mg / 1.) THF, reflux, 0.5 h, 2.) THF, reflux, 1.5 h 4: 46 percent / 48percent aq. HBr / acetic acid / 1.5 h / 10 °C 5: 50 percent / KI, K2CO3 / acetone / 44 h / Ambient temperature 6: 12 M aq. NaOH / ethanol / 4 h / Ambient temperature View Scheme

: 30717-55-6
bis(3-methyl-2-thienyl)methanone

: 115103-54-3
tiagabine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1.) Mg / 1.) THF, reflux, 0.5 h, 2.) THF, reflux, 1.5 h 2: 46 percent / 48percent aq. HBr / acetic acid / 1.5 h / 10 °C 3: 50 percent / KI, K2CO3 / acetone / 44 h / Ambient temperature 4: 12 M aq. NaOH / ethanol / 4 h / Ambient temperature View Scheme

: 148319-25-9
bis(3-methyl-2-thienyl)methanol

: 115103-54-3
tiagabine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 76 percent / MnO2 / CH2Cl2 / 16 h / Ambient temperature 2: 1.) Mg / 1.) THF, reflux, 0.5 h, 2.) THF, reflux, 1.5 h 3: 46 percent / 48percent aq. HBr / acetic acid / 1.5 h / 10 °C 4: 50 percent / KI, K2CO3 / acetone / 44 h / Ambient temperature 5: 12 M aq. NaOH / ethanol / 4 h / Ambient temperature View Scheme

: 109857-81-0
2-[4-bromo-1-(3-methylthien-2-yl)but-1-enyl]-3-methylthiophene

: 115103-54-3
tiagabine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 50 percent / KI, K2CO3 / acetone / 44 h / Ambient temperature 2: 12 M aq. NaOH / ethanol / 4 h / Ambient temperature View Scheme

: 148319-26-0
cyclopropylbis(3-methyl-2-thienyl)methanol

: 115103-54-3
tiagabine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 46 percent / 48percent aq. HBr / acetic acid / 1.5 h / 10 °C 2: 50 percent / KI, K2CO3 / acetone / 44 h / Ambient temperature 3: 12 M aq. NaOH / ethanol / 4 h / Ambient temperature View Scheme

: 922184-80-3
4-Bromo-1,1-bis-(3-methyl-thiophen-2-yl)-butan-1-ol

: 115103-54-3
tiagabine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 20percent aq. H2SO4 / propan-2-ol / 3 h / Ambient temperature 2: 50 percent / KI, K2CO3 / acetone / 44 h / Ambient temperature 3: 12 M aq. NaOH / ethanol / 4 h / Ambient temperature View Scheme

: 847233-27-6
4,4-bis(3-methyl-2-thienyl)-3-buten-1-ol

: 115103-54-3
tiagabine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: triethylamine / diethyl ether / 1 h 2: potassium iodide; potassium carbonate / acetone / 120 h / 20 °C 3: sodium hydroxide / water; methanol / 2 h / 20 - 50 °C 4: hydrogen; C63H78IrNOP(2+)*C32H12BF24(1-) / methanol / 12 h / 60 °C / 4560.31 Torr / Autoclave View Scheme

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Chemistry

Molecule structure of 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (R)- (CAS NO.115103-54-3):

IUPAC Name: (3R)-1-[4,4-Bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
Molecular Weight: 375.548 g/mol
Molecular Formula: C₂₀H₂₅NO₂S₂
Density: 1.208 g/cm³
Melting Point: 192 °C
Boiling Point: 568 °C at 760 mmHg
Flash Point: 297.3 °C
Index of Refraction: 1.604
Molar Refractivity: 106.97 cm³
Molar Volume: 310.6 cm³
Polarizability: 42.4×10^-24 cm³
Surface Tension: 49.8 dyne/cm
Enthalpy of Vaporization: 89.69 kJ/mol
Vapour Pressure: 9.71E-14 mmHg at 25 °C
XLogP3-AA: 2.7
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Exact Mass: 375.13267
MonoIsotopic Mass: 375.13267
Topological Polar Surface Area: 40.5
Heavy Atom Count: 25
Complexity: 474
Defined Atom StereoCenter Count: 1
Canonical SMILES: CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C
Isomeric SMILES: CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C
InChI: InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
Product Categories: Intermediates & Fine Chemicals; Neurochemicals; Pharmaceuticals

Uses

3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (R)- (CAS NO.115103-54-3) is used as a GABA uptake inhibitor.

Safety Profile

Hazard Codes: Irritant Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
Hazardous Substances Data: 115103-54-3(Hazardous Substances Data)

Specification

3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (R)- (CAS NO.115103-54-3) is also named as HSDB 7527 ; Tiagabina ; Tiagabina [INN-Spanish] ; Tiagabine ; Tiagabinum ; Tiagabinum [INN-Latin] ; UNII-Z80I64HMNP ; (-)-(R)-1-(4,4-Bis(3-methyl-2-thienyl)-3-butenyl)nipecotic acid . 3-Piperidinecarboxylic acid, 1-(4,4-bis(3-methyl-2-thienyl)-3-butenyl)-, (R)- (CAS NO.115103-54-3) is white to off-white crystalline solid.