1-[(8S,9S)-12-acetyl-4,13-dimethyl-8,9-bis(2,4,6-trimethylphenyl)-1,3-dioxa-7,10-diaza-2-cobaltacyclotrideca-4,6,10,12-tetraen-5-yl]ethan-1-one

• ChemBase编号: 143063
• 分子式: C32H38CoN2O4
• 平均质量: 573.58832
• 单一同位素质量: 573.21635271
• SMILES: Cc1cc(c(c(c1)C)[C@H]1/N=C\C(=C(/O[Co]O/C(=C(\C=N\[C@H]1c1c(cc(cc1C)C)C)/C(=O)C)/C)\C)\C(=O)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)[C@@H]1/N=C/C(=C(/C)\O[Co]O/C(=C(\C=N/[C@@H]1c1c(C)cc(cc1C)C)/C(=O)C)/C)/C(=O)C
• InChI: InChI=1S/C32H40N2O4.Co/c1-17-11-19(3)29(20(4)12-17)31(33-15-27(23(7)35)24(8)36)32(34-16-28(25(9)37)26(10)38)30-21(5)13-18(2)14-22(30)6;/h11-16,31-32,35,37H,1-10H3;/q;+2/p-2/t31-,32-;/m0./s1
• InChIKey: PHCQQLMRNZRDJA-UEMXOEKYSA-L

名称和登记号

名称

• IUPAC标准名: 1-[(8S,9S)-12-acetyl-4,13-dimethyl-8,9-bis(2,4,6-trimethylphenyl)-1,3-dioxa-7,10-diaza-2-cobaltacyclotrideca-4,6,10,12-tetraen-5-yl]ethan-1-one
• IUPAC传统名: 1-[(8S,9S)-12-acetyl-4,13-dimethyl-8,9-bis(2,4,6-trimethylphenyl)-1,3-dioxa-7,10-diaza-2-cobaltacyclotrideca-4,6,10,12-tetraen-5-yl]ethanone
• 别名: (1S,2S)-N,N′-双(2-乙酰-3-氧代-2-亚丁烯基)-1,2-二均三甲苯基乙二胺合钴(II); (S,S)-AMAC; (1S,2S)-N,N′-Bis(2-acetyl-3-oxo-2-butenylidene)-1,2-dimesitylethylenediaminato cobalt(II)

登记号

• CAS号: 259259-80-8
• MDL号: MFCD06797062
• PubChem SID: 162237286
• PubChem CID: 11284567

理论计算性质

• Acid pKa: 18.646933
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.644822
• LogD (pH = 7.4): 5.654673
• Log P: 5.6548
• 摩尔折射率: 155.899 cm^3
• 极化性: 61.11089 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 242-246 °C
• 比旋光度: [α]/D -309°, c = 0.1 in chloroform

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C32H38CoN2O4

详细说明

Sigma Aldrich - 708844

包装
100, 500 mg in glass bottle
Application
Catalyst for:
• Stereoselective preparation of benzylic alcohols via oxidative kinetic resolution of secondary benzylic alcohols with oxygen in presence of alkene1
• Enantioselective borohydride reduction2
• Preparation of β-nitro alcohols from aldehydes and nitroalkanes by stereoselective Henry reaction in presence of amine bases3
• Preparation of optically pure diarylpropanediols via reduction of the corresponding diketones4