CAS No.145821-59-6,Tiagabine hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	145821-59-6
Name:	Tiagabine hydrochloride

Formula:	C₂₀H₂₅NO₂S₂.HCl
Molecular Weight:	412.01
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;
EINECS:	200-659-6
Melting Point:	>192oC dec.
Boiling Point:	568 °C at 760 mmHg
Flash Point:	297.3 °C
Appearance:	White to off-white solid
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36/37
PSA:	97.02000
LogP:	5.78470

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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