(1S,9R)-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: 141561
• 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+;/m1./s1
• InChIKey: GUECWMLEUCWYOS-WKOQGQMTSA-M

名称和登记号

名称

• IUPAC标准名: (1S,9R)-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: (1S,9R)-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 2; (5aR,10bS)-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 2; (5aR,10bS)-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

• CAS号: 903571-02-8(anhydrous)
• PubChem SID: 162235795
• PubChem CID: 11523516

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: 226-230 °C
• 比旋光度: [α]20/D +158°, c = 1 in chloroform

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

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

详细说明

Sigma Aldrich - 683973

包装
100, 250 mg in glass bottle
Legal Information
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