5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 118953
• 分子式: C16H20N2O4S2
• 平均质量: 368.471
• 单一同位素质量: 368.08644913
• SMILES: c1(c(c(ncc1CSSCc1c(c(c(nc1)C)O)CO)C)O)CO
• Canonical SMILES: OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C
• 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
• InChIKey: SIXLXDIJGIWWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: pyritinol; 5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 吡硫醇; 5,5'-(disulfanediylbis(methylene))bis(4-(hydroxymethyl)-2-methylpyridin-3-ol); Pyrithioxin; 3,3'-[Dithiobis(methylene)]bis[5-hydroxy-6-methyl-4-pyridinemethanol Hydrochloride; Bis(2-methyl-3-hydroxy-4-hydroxymethylpyridyl-5-methyl) Disulfide Hydrochloride; Bonifen Hydrochloride; Bonol Hydrochloride; Dipyridoxolyldisulfide Hydrochloride; Encefabol Hydrochloride; Epocan Hydrochloride; Pyridoxine Disulfide Hydrochloride; Pyridoxine-5-disulfide Hydrochloride; Pyrithioxin Hydrochloride; Pyroxidine-5-disulfide Hydrochloride; Vitamin B6 Disulfide Hydrochloride; Pyrithioxine Hydrochloride; Pyrithioxin; Pyritioxine; Bonifen; Cervitalin; Encebrovit; Encerebron; Pyritinol

登记号

• CAS号: 1098-97-1
• EC号: 214-150-1
• MDL号: MFCD00151477
• PubChem SID: 24898828; 162102963
• PubChem CID: 14190

理论计算性质

• Acid pKa: 9.136699
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.3711117
• LogD (pH = 7.4): 0.40329513
• Log P: 0.43311873
• 摩尔折射率: 98.7796 cm^3
• 极化性: 37.6603 Å^3
• 极化表面积: 106.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: UT4836666
• 德国WGK号: 2

药理学性质

• 生物活性机理: Promotes glucose transfer across blood/brain barrier

产品相关信息

• 应用领域: Psychostimulant; Psychotonic; Sedative, improves memory and cognitive functions

详细说明

Toronto Research Chemicals - P997420

A nootropic used in the prevention and treatment of cerebrovascular diseases.

参考文献

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