Tiagabine hydrochloride supplier

Name
Tiagabine hydrochloride
EINECS 200-659-6
CAS No. 145821-59-6
Density
Solubility
Melting Point >192oC dec.
Formula C₂₀H₂₅NO₂S₂.HCl
Boiling Point 568 °C at 760 mmHg
Molecular Weight 412.01
Flash Point 297.3 °C
Transport Information
Appearance White to off-white solid
Safety 36/37
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xn
Synonyms 3-Piperidinecarboxylicacid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, hydrochloride, (3R)- (9CI);3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-,hydrochloride, (R)-;(3R)-1-[4,4-Bis(3-methylthien-2-yl)-3-butenyl]piperidine-3-carboxylic acidhydrochloride;ABT 569;Abbott 70569 hydrochloride;Abbott 70569.1;Gabitril;NNC 05-0328;NO 05-0328;Tiabex;Tiagabine HCl;
PSA 97.02000
LogP 5.78470

Tiagabine hydrochloride Specification

The 3-Piperidinecarboxylicacid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, hydrochloride (1:1), (3R)-, with the CAS registry number 145821-59-6, is also known as Tiagabine hydrochloride. It belongs to the product category of Tiagabine. This chemical's molecular formula is C₂₀H₂₅NO₂S₂.HCl and molecular weight is 412.01. What's more, its systematic name is (3R)-1-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid hydrochloride (1:1). Its classification code is Anticonvulsant.

Physical properties of 3-Piperidinecarboxylicacid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, hydrochloride (1:1), (3R)- are: (1)ACD/LogP: 5.68; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 38.29; (6)ACD/BCF (pH 7.4): 38.2; (7)ACD/KOC (pH 5.5): 92.03; (8)ACD/KOC (pH 7.4): 91.81; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 86.02 Å²; (13)Flash Point: 297.3 °C; (14)Enthalpy of Vaporization: 89.69 kJ/mol; (15)Boiling Point: 568 °C at 760 mmHg; (16)Vapour Pressure: 9.71E-14 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When using it, you need wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(SC=C1)C(=CCCN2CCCC(C2)C(=O)O)C3=C(C=CS3)C.Cl
(2)InChI: InChI=1S/C20H25NO2S2.ClH/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);1H/t16-;/m1./s1
(3)InChIKey: YUKARLAABCGMCN-PKLMIRHRSA-N

Product Name

Tiagabine hydrochloride

Tiagabine hydrochloride Specification

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