(1R,4aS,10aR)-1-isothiocyanato-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

• ChemBase编号: 156468
• 分子式: C20H27NS
• 平均质量: 313.50008
• 单一同位素质量: 313.18642087
• SMILES: CC(C)c1ccc2c(c1)CC[C@@H]1[C@@]2(CCC[C@@]1(C)N=C=S)C
• Canonical SMILES: S=C=N[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C20H27NS/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(17,3)10-5-11-20(18,4)21-13-22/h6,8,12,14,18H,5,7,9-11H2,1-4H3/t18-,19-,20-/m1/s1
• InChIKey: LKPKIJGOKZTHAA-VAMGGRTRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS,10aR)-1-isothiocyanato-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
• IUPAC传统名: (1R,4aS,10aR)-7-isopropyl-1-isothiocyanato-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
• 别名: DDHAIC; Degradingdehydroabietyl isothiocyanate; (1R,4aS,10aR)-7-Isopropyl-1-isothiocyanato-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

登记号

• CAS号: 784213-51-0
• MDL号: MFCD19704820
• PubChem SID: 162250606
• PubChem CID: 26594681

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.530045
• LogD (pH = 7.4): 6.530045
• Log P: 6.530045
• 摩尔折射率: 98.0016 cm^3
• 极化性: 38.362823 Å^3
• 极化表面积: 12.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 比旋光度: [α]/D +44±2°, c = 0.1 in acetonitrile

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥98.0% (elemental analysis)
• 级别: for chiral derivatization
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C20H27NS

详细说明

Sigma Aldrich - 89394

Application
Chiral derivatizing reagent for the enantioseparation of racemic amino acids by CE.