Product Name

  • Name

    PYRITHIOXIN

  • EINECS 214-150-1
  • CAS No. 1098-97-1
  • Article Data15
  • CAS DataBase
  • Density 1.448 g/cm3
  • Solubility
  • Melting Point 54-57°C(lit.)
  • Formula C16H20N2O4S2
  • Boiling Point 742.787 °C at 760 mmHg
  • Molecular Weight 368.478
  • Flash Point 403.023 °C
  • Transport Information
  • Appearance COA
  • Safety 26
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 1098-97-1 (PYRITHIOXIN)
  • Hazard Symbols Xi
  • 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;
  • PSA 157.30000
  • LogP 2.57080

Synthetic route

pyrithioxin dihydrochloride

pyrithioxin dihydrochloride

Pyritinol
1098-97-1

Pyritinol

Conditions
ConditionsYield
With sodium carbonate In water70%
triphenylborane
960-71-4

triphenylborane

Pyritinol
1098-97-1

Pyritinol

diphenylborinic acid 5,5'-dihydroxy-6,6'-dimethyl-3,3'-(2,3-dithia-butane-1,4-diyl)-bis-pyridin-4-ylmethyl ester
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
ConditionsYield
In ethanol
benzoyl chloride
98-88-4

benzoyl chloride

Pyritinol
1098-97-1

Pyritinol

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

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

Conditions
ConditionsYield
With hydrogenchloride In pyridine; chloroform
hypofluorous acid trifluoromethyl ester
373-91-1

hypofluorous acid trifluoromethyl ester

Pyritinol
1098-97-1

Pyritinol

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

bis[2-methyl-3-hydroxy-4-hydroxymethyl-6-ethoxy-5-pyridylmethyl]disulfide

Conditions
ConditionsYield
With trifluoroacetic acid In methanol; water

Pyrithioxine 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: 39.16×10-24 cm3; (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) Effect 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.

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