4-tert-butyl-2-{N-[(1S,2S)-2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)cyclohexyl]carboximidoyl}-6-(morpholin-4-ylmethyl)phenol

• ChemBase编号: 140335
• 分子式: C38H56N4O4
• 平均质量: 632.87564
• 单一同位素质量: 632.43015629
• SMILES: CC(c1cc(c(c(c1)CN1CCOCC1)O)/C=N/[C@@H]1[C@H](CCCC1)/N=C/c1c(c(cc(c1)C(C)(C)C)CN1CCOCC1)O)(C)C
• Canonical SMILES: Oc1c(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(cc(c2O)CN2CCOCC2)C(C)(C)C)cc(cc1CN1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C38H56N4O4/c1-37(2,3)31-19-27(35(43)29(21-31)25-41-11-15-45-16-12-41)23-39-33-9-7-8-10-34(33)40-24-28-20-32(38(4,5)6)22-30(36(28)44)26-42-13-17-46-18-14-42/h19-24,33-34,43-44H,7-18,25-26H2,1-6H3/t33-,34-/m0/s1
• InChIKey: ZSDPYCVORQDIHQ-HEVIKAOCSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-2-{N-[(1S,2S)-2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)cyclohexyl]carboximidoyl}-6-(morpholin-4-ylmethyl)phenol
• IUPAC传统名: 4-tert-butyl-2-{N-[(1S,2S)-2-({[5-tert-butyl-2-hydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)cyclohexyl]carboximidoyl}-6-(morpholin-4-ylmethyl)phenol
• 别名: N,N′-双[(E)-5-(叔丁基)-2-羟基-3,4-吗啉基甲基)亚苄基]-[(1S,2S)-1,2-环己二胺]; 2,2′-[(1S,2S)-(+)-1,2-环己二基双[(E)-(次氮基次甲基)]]双[4-(叔丁基)-6-(4-吗啉基甲基)苯酚]; N,N′-Bis[(E)-5-(tert-butyl)-2-hydroxy-3-(4-morpholinylmethyl)benzylidene]-[(1S,2S)-1,2-cyclohexanediamine]; 2,2′-[(1S,2S)-(+)-1,2-Cyclohexanediylbis[(E)-(nitrilomethylidyne)]]bis[4-(tert-butyl)-6-(4-morpholinylmethyl)phenol]

登记号

• CAS号: 1189364-85-9
• MDL号: MFCD09265070
• PubChem SID: 162234579; 24885159
• PubChem CID: 71310397

理论计算性质

• Acid pKa: 8.117441
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.4643369
• LogD (pH = 7.4): 6.550975
• Log P: 6.5541663
• 摩尔折射率: 189.834 cm^3
• 极化性: 72.540535 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 132-140 °C

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): C38H56N4O4

详细说明

Sigma Aldrich - 673358

包装
250 mg in glass bottle