CAS No.1098-97-1,PYRITHIOXIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1098-97-1
Name:	PYRITHIOXIN
Article Data:	15

Formula:	C₁₆H₂₀N₂O₄S₂
Molecular Weight:	368.478
Synonyms:	4-Pyridinemethanol,3,3'-(dithiodimethylene)bis[5-hydroxy-6-methyl- (7CI,8CI);3,3'-(Dithiodimethylene)bis[5-hydroxy-6-methyl-4-pyridinemethanol];Bis(2-methyl-3-hydroxy-4-hydroxymethylpyridyl-5-methyl) disulfide;Bis-(4-hydroxymethyl-5-hydroxy-6-methyl-3-pyridylmethyl) disulfide;Bis[(3-hydroxy-4-hydroxymethyl-2-methyl-5-pyridyl)methyl]disulfide;Bis[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl] disulfide;Bonol;Dipyridoxolyldisulfide;Encefabol;Epocan;Piritinol;Pyridoxinedisulfide;Pyridoxine-5-disulfide;Pyrithioxin;Pyroxidine-5-disulfide;Vitamin B6 disulfide;
EINECS:	214-150-1
Density:	1.448 g/cm³
Melting Point:	54-57°C(lit.)
Boiling Point:	742.787 °C at 760 mmHg
Flash Point:	403.023 °C
Appearance:	COA
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	157.30000
LogP:	2.57080

Synthetic route

: pyrithioxin dihydrochloride

: 1098-97-1
Pyritinol

Conditions

Conditions	Yield
With sodium carbonate In water	70%

: 960-71-4
triphenylborane

: 1098-97-1
Pyritinol

: 22638-93-3
diphenylborinic acid 5,5'-dihydroxy-6,6'-dimethyl-3,3'-(2,3-dithia-butane-1,4-diyl)-bis-pyridin-4-ylmethyl ester

Conditions

Conditions	Yield
In ethanol

: 98-88-4
benzoyl chloride

: 1098-97-1
Pyritinol

: Bis[2-Methyl-3-Benzoyloxy-4-Benzoyloxymethyl-5-Pyridyl-methyl]Disulfide Dihydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In pyridine; chloroform

: 373-91-1
hypofluorous acid trifluoromethyl ester

: 1098-97-1
Pyritinol

: 55422-94-1
bis[2-methyl-3-hydroxy-4-hydroxymethyl-6-ethoxy-5-pyridylmethyl]disulfide

Conditions

Conditions	Yield
With trifluoroacetic acid In methanol; water

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Specification

The Pyrithioxine, with the CAS registry number 1098-97-1, is also known as 5,5'-[Disulfanediylbis(methylene)]bis[4-(hydroxymethyl)-2-methyl-3-pyridinol]. It belongs to the product categories of API; Aromatics; Drug Analogues; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. Its EINECS registry number is 214-150-1. This chemical's molecular formula is C₁₆H₂₀N₂O₄S₂ and molecular weight is 368.47. What's more, its IUPAC name is called 5-[[[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl] methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol. This chemical is a semi-natural water soluble analog of vitamin B6 (Pyridoxine HCl). It is used as a nootropic used in the prevention and treatment of cerebrovascular diseases. Pyrithioxine is approved for "symptomatic treatment of chronically impaired brain function in dementia syndromes" and for "supportive treatment of sequelae of craniocerebral trauma" in various European countries.

Physical properties about Pyrithioxine are: (1)ACD/LogP: 0.643; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 1.45; (6)ACD/BCF (pH 7.4): 1.57; (7)ACD/KOC (pH 5.5): 42.45; (8)ACD/KOC (pH 7.4): 46.21; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 157.3 Å²; (13)Index of Refraction: 1.704; (14)Molar Refractivity: 98.782 cm³; (15)Molar Volume: 254.381 cm³; (16)Polarizability: 39.16×10^-24cm³; (17)Surface Tension: 78.85 dyne/cm; (18)Density: 1.448 g/cm³; (19)Flash Point: 403.023 °C; (20)Enthalpy of Vaporization: 113.676 kJ/mol; (21)Boiling Point: 742.787 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1c(c(cnc1C)CSSCc2c(c(O)c(nc2)C)CO)CO
(2) InChI: InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3
(3) InChIKey: SIXLXDIJGIWWFU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mammal (species unspecified)	LDLo	intraperitoneal	200mg/kg (200mg/kg)	United States Patent Document. Vol. #4598079,
mouse	LD50	intravenous	115mg/kg (115mg/kg)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 1483, 1967.
mouse	LD50	oral	> 4500mg/kg (4500mg/kg)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 1483, 1967.
rat	LD50	oral	> 4gm/kg (4000mg/kg)	Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 13, Pg. 77, 1971.