Name: FURSULTIMINE HYDROCHLORIDE
SKU: 2105-43-3

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Basic Information

Molecular Structure:
CAS No.:	2105-43-3
Name:	FURSULTIMINE HYDROCHLORIDE

Formula:	C₁₇H₂₇ClN₄O₃S₂
Molecular Weight:	435
Synonyms:	Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[(tetrahydrofurfuryl)dithio]-1-butenyl]-,monohydrochloride (8CI);Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-,monohydrochloride (9CI);Fursultiamine hydrochloride;TTFD hydrochloride;Thiamin tetrahydrofurfuryl disulfide hydrochloride;Thiamine tetrahydrofurfuryldisulfide hydrochloride;
EINECS:	218-278-9
Density:	1.305g/cm3
Melting Point:	160 °C (decomp)
Boiling Point:	652.3 °C at 760 mmHg
Flash Point:	348.3 °C
PSA:	152.17000
LogP:	4.51900

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Specification

The Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-buten-1-yl]-,hydrochloride (1:1) is an organic compound with the formula C₁₇H₂₇ClN₄O₃S₂. The IUPAC name of this chemical is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide hydrochloride. With the CAS registry number 2105-43-3, it is also named as Thiamine tetrahydrofurfuryl disulfide hydrochloride.

Physical properties about Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-buten-1-yl]-,hydrochloride (1:1) are: (1)ACD/LogP: 2.35; (2)#H bond acceptors: 7; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 10; (5)Polar Surface Area: 118.39 Å²; (6)Flash Point: 348.3 °C; (7)Enthalpy of Vaporization: 100.99 kJ/mol; (8)Boiling Point: 652.3 °C at 760 mmHg; (9)Vapour Pressure: 6.64E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=CN(\C(=C(\SSCC1OCCC1)CCO)C)Cc2cnc(nc2N)C
(2)InChI: InChI=1/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H/b16-12+;
(3)InChIKey: OPGOLNDOMSBSCW-CLNHMMGSBK
(4)Std. InChI: InChI=1S/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H/b16-12+;
(5)Std. InChIKey: OPGOLNDOMSBSCW-CLNHMMGSSA-N