methyl (2R,3S)-3-(benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

• ChemBase编号: 153418
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: CN1C2CCC1[C@@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@H](CC2N(C1CC2)C)OC(=O)c1ccccc1
• InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1
• InChIKey: ZPUCINDJVBIVPJ-PFSRBDOWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,3S)-3-(benzoyloxy)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• IUPAC传统名: methyl (2R,3S)-3-(benzoyloxy)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• 别名: 甲基芽子碱-d3苯甲酸甲酯 溶液; 可卡因-d3 溶液; 3-苯甲酰氧基-8-(甲基-d3)-8-氮杂双环[3.2.1]辛烷-2-羧酸甲酯; 可卡因-d3; Ecgonine methyl-d3 ester benzoate solution; Cocaine-d3 solution; 3-Benzoyloxy-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester; Cocaine-d3

登记号

• CAS号: 65266-73-1
• MDL号: MFCD00278773
• PubChem SID: 162247557; 24882025
• PubChem CID: 16217586

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8337083
• LogD (pH = 7.4): 0.82485026
• Log P: 2.282108
• 摩尔折射率: 81.1604 cm^3
• 极化性: 32.167484 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 2 °C; 35.6 °F
• 质量偏移: M+3

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1230; 1648
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-36; 11-26/27/28-43
• 安全公开号: 16-22-36-45; 16-26-36/37
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302 + H312 + H332-H319
• GHS警示性声明: P210-P280-P305 + P351 + P338
• RID/ADR: UN 1230 3/PG 2; UN 1648 3/PG 2
• 毒品管制信息: regulated under CDSA - not available from Sigma-Aldrich Canada; USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: -20°C

产品相关信息

• 浓度: 1 mg/mL in acetonitrile
• 级别: analytical standard, for drug analysis
• 同位素纯度: 98 atom % D; 99 atom % D
• 线性分子式: C17D3H18NO4
• Empirical Formula (Hill Notation): C17H18D3NO4