4-(aminomethyl)-5-(hydroxymethyl)-2-(2H3)methylpyridin-3-ol dihydrochloride

• ChemBase编号: 142385
• 分子式: C8H14Cl2N2O2
• 平均质量: 241.11496
• 单一同位素质量: 240.04323306
• SMILES: Cc1c(c(c(cn1)CO)CN)O.Cl.Cl
• Canonical SMILES: NCc1c(CO)cnc(c1O)C.Cl.Cl
• InChI: InChI=1S/C8H12N2O2.2ClH/c1-5-8(12)7(2-9)6(4-11)3-10-5;;/h3,11-12H,2,4,9H2,1H3;2*1H
• InChIKey: HNWCOANXZNKMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-5-(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol dihydrochloride
• IUPAC传统名: 4-(aminomethyl)-5-(hydroxymethyl)-2-(^2H₃)methylpyridin-3-ol dihydrochloride
• 别名: 4-氨基甲基-5-羟基-6-(甲基-d3)-3-吡啶甲醇二盐酸盐; 吡哆胺-甲基-d3 二盐酸盐; 4-(Aminomethyl)-5-hydroxy-6-(methyl-d3)-3-pyridinemethanol dihydrochloride; Pyridoxamine-methyl-d3 dihydrochloride

登记号

• CAS号: 1173023-45-4
• MDL号: MFCD11656105
• PubChem SID: 162236615
• PubChem CID: 53442252

理论计算性质

• Acid pKa: 7.816021
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.645828
• LogD (pH = 7.4): -2.061956
• Log P: -1.5896055
• 摩尔折射率: 45.7628 cm^3
• 极化性: 17.704283 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 224-226 °C
• 质量偏移: M+3

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 244.08 by atom % calculation
• Empirical Formula (Hill Notation): C8D3H9N2O2 · 2HCl

详细说明

Sigma Aldrich - 705322

包装
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