(1R,12S)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene; (2R,3R)-2,3-dihydroxybutanedioic acid

• ChemBase编号: 154658
• 分子式: C17H19N3O6
• 平均质量: 361.34926
• 单一同位素质量: 361.12738534
• SMILES: c1cnc2cc3c(cc2n1)[C@@H]1C[C@H]3CNC1.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• Canonical SMILES: N1C[C@@H]2C[C@H](C1)c1c2cc2c(c1)nccn2.O[C@H]([C@H](C(=O)O)O)C(=O)O
• InChI: InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-,9+;1-,2-/m.1/s1
• InChIKey: TWYFGYXQSYOKLK-CYUSMAIQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,12S)-5,8,14-triazatetracyclo[10.3.1.0^2,^1^1.0^4,^9]hexadeca-2,4,6,8,10-pentaene; (2R,3R)-2,3-dihydroxybutanedioic acid
• IUPAC传统名: L(+)-tartaric acid; chantix
• 别名: 7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino[2,3-h][3]benzazepine tartrate; Champix; Varenicline tartrate

登记号

• CAS号: 375815-87-5
• MDL号: MFCD08460603
• PubChem SID: 162248796
• PubChem CID: 6918678

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1916635
• LogD (pH = 7.4): -1.2709792
• Log P: 1.007628
• 摩尔折射率: 61.303 cm^3
• 极化性: 25.210518 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >5 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 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): 1
• 危险公开号: 22-50
• 安全公开号: 22-57
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H400
• GHS警示性声明: P273
• RID/ADR: UN 2811 6.1/PG 1
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H13N3 · C4H6O6

详细说明

Sigma Aldrich - PZ0004

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
Varenicline tartrate is a partial α4β2 nicotinic receptor agonist and α7 full agonist. Varenicline competitively binds to α4β2 receptors and partially stimulates without creating a full nicotine effect, while simultaneoudly blocking the ability of nicotine to bind to the receptors. Varenicline thus blocks the ability of nicotine to activate α4β2 receptors and stimulate the central nervous mesolimbic dopamine system, believed to be the neuronal mechanism underlying reinforcement and reward experienced upon smoking.