(2H4)pyridin-4-(2H2)amine

• ChemBase编号: 134713
• 分子式: C5H6N2
• 平均质量: 94.11454
• 单一同位素质量: 94.0530982
• SMILES: c1cnccc1N
• Canonical SMILES: Nc1ccncc1
• InChI: InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
• InChIKey: NUKYPUAOHBNCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₄)pyridin-4-(^2H₂)amine
• IUPAC传统名: (^2H₄)pyridin-4-(^2H₂)amine
• 别名: 4-氨基吡啶-d6; 4-Pyridinamine-d4; 4-Aminopyridine-d4; 4-Pyridinylamine-d4; 4-Pyridylamine-d4; 4AP-d4; Ampyra-d4; Avitrol-d4; EL 970-d4; Fampridine-d4; NSC 15041-d4; Neurelan-d4; Phillips 1861-d4; Pyridine-4-ylamine-d4; VMI 10-3-d4; p-Aminopyridine-d4; γ-Aminopyridine-d4; Dalfampridine-d4; 4-Aminopyridine-d6

登记号

• CAS号: 286367-79-1; 45498-20-2
• MDL号: MFCD01074266
• PubChem SID: 162228989
• PubChem CID: 71308880

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0573177
• LogD (pH = 7.4): -0.96570987
• Log P: -0.07335257
• 摩尔折射率: 28.6015 cm^3
• 极化性: 10.589744 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White SOlid
• 熔点: 155-158 °C(lit.); 157-159°C
• 沸点: 273 °C(lit.)
• 质量偏移: M+6

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2671
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 28-36/37/38-51/53
• 安全公开号: 26-36/37/39-45-60-61
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H315-H319-H335
• GHS警示性声明: P261-P264-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2671 6.1/PG 2

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 100.03 by atom % calculation
• Empirical Formula (Hill Notation): C5D6N2

详细说明

Sigma Aldrich - 592722

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - D113502

Labelled Dalfampridine (D113500). Dalfampridine is used in characterizing subtypes of potassium channel, and has also been used to manage some of the symptoms of multiple sclerosis, and is indicated for symptomatic improvement of walking in adults with se

参考文献

• Judge S. et al.: Pharmacol. Ther., 111, 224 (2006)
• Wu, Z.Z. et al.: J. Biol. Chem., 284. 36453 (2006)