naphthalene-1,5-disulfonic acid hydrate methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase编号: 132840
• 分子式: C26H30FNO9S2
• 平均质量: 583.6461032
• 单一同位素质量: 583.13460177
• SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)F)C(=O)OC.c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O.O
• Canonical SMILES: OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.COC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)F.O
• InChI: InChI=1S/C16H20FNO2.C10H8O6S2.H2O/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;/h3-6,12-15H,7-9H2,1-2H3;1-6H,(H,11,12,13)(H,14,15,16);1H2/t12-,13+,14+,15-;;/m0../s1
• InChIKey: XSJPWVYASBDEJI-YEVYTSHMSA-N

名称和登记号

名称

• IUPAC标准名: naphthalene-1,5-disulfonic acid hydrate methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: 1,5-naphthalenedisulfonic acid hydrate methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• 别名: (-)-2-β-Carbomethoxy-3-β-(4-fluorophenyl)tropane 1,5-naphthalenedisulfonate monohydrate; WIN 35,428 naphthalenedisulfonate monohydrate; β-CFT naphthalenedisulfonate monohydrate

登记号

• CAS号: 77210-32-3(anhydrous)
• MDL号: MFCD11044874
• PubChem SID: 24892389; 162227117
• PubChem CID: 71308601

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6060624
• LogD (pH = 7.4): 0.92327166
• Log P: 2.6539383
• 摩尔折射率: 74.7265 cm^3
• 极化性: 29.23892 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble
• 外观: white solid
• 比旋光度: [α]25/D -62.5°, c = 1.0 in H2O(lit.)

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1544
• 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: 26/27/28-43-62
• 安全公开号: 22-26-36/37/39-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H300-H310-H317-H330-H361
• GHS警示性声明: P260-P264-P280-P284-P301 + P310-P302 + P350
• 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 1544 6.1/PG 1
• 毒品管制信息: USDEA Schedule II
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - C124

Biochem/physiol Actions
Cocaine analog that inhibits the dopamine, norepinephrine, and serotonin transporters with Kis of 26.1 nM, 31.9 nM, and 127 nM, respectively. [11C]-β-CFT and [18F]-β-CFT are ligands for PET imaging of the dopamine transporter in vivo.