(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-2,4λ5,5-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-3,5,11,13,15-pentaen-4-ylium chloride

• ChemBase编号: 141562
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: Cc1cc(c(c(c1)C)[n+]1cn2c(n1)CO[C@@H]1[C@H]2c2ccccc2C1)C.[Cl-]
• Canonical SMILES: Cc1cc(C)c(c(c1)C)[n+]1cn2c(n1)CO[C@@H]1[C@H]2c2ccccc2C1.[Cl-]
• InChI: InChI=1S/C21H22N3O.ClH/c1-13-8-14(2)20(15(3)9-13)24-12-23-19(22-24)11-25-18-10-16-6-4-5-7-17(16)21(18)23;/h4-9,12,18,21H,10-11H2,1-3H3;1H/q+1;/p-1/t18-,21+;/m0./s1
• InChIKey: GUECWMLEUCWYOS-OZYANKIXSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-2,4λ^5,5-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-3,5,11,13,15-pentaen-4-ylium chloride
• IUPAC传统名: (1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-2,4λ^5,5-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-3,5,11,13,15-pentaen-4-ylium chloride
• 别名: Bode 催化剂 1; (5aS,10bR)-5a,10b-二氢-2-(2,4,6-三甲苯基)-4H, 6H-茚并[2,1-b]-1,2,4-三唑并[4,3-d]-1,4-噁嗪鎓氯化物; Bode Catalyst 1; (5aS,10bR)-5a,10b-Dihydro-2-(2,4,6-trimethylphenyl)-4H, 6H-indeno[2,1-b]-1,2,4-triazolo[4,3-d]-1,4-oxazinium chloride monohydrate

登记号

• PubChem SID: 162235796
• PubChem CID: 17039486

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0150185
• LogD (pH = 7.4): 2.0150185
• Log P: 2.0150185
• 摩尔折射率: 99.2231 cm^3
• 极化性: 38.091743 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 212-216 °C
• 比旋光度: [α]20/D -156.0°, c = 1 in chloroform

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C21H22ClN3O · H2O

详细说明

Sigma Aldrich - 683981

包装
100, 250 mg in glass bottle
Legal Information
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