CAS: 95716-68-0; (1R,3Ar,7Ar)-Octahydro-1-[(1R,2E,4S)-5-Hydroxy-1,4,5-Trimethyl-2-Hexen-1-Yl]-7A-Methyl-4H-Inden-4-One

• 英文名称(1R,3Ar,7Ar)-Octahydro-1-[(1R,2E,4S)-5-Hydroxy-1,4,5-Trimethyl-2-Hexen-1-Yl]-7A-Methyl-4H-Inden-4-One
• 中文名称(1R,3aR,7aR)-八氢-1-[(1R,2E,4S)-5-羟基-1,4,5-三甲基-2-己烯-1-基]-7a-甲基-4H-茚-4-酮
• IUPAC名称(1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-one
• 其它别名帕立骨化醇杂质4 (Prc-2); 帕立中间体
• CAS编号95716-68-0
• MFCD编号:MFCD22573292
• 分子式:C19H32O2
• 分子量:292.46
• 产品CID: 2011496
• 产品分类有机原料→分子砌块→脂肪环类化合物→环己烷类化合物

• 相似结构搜索
• InChIKey: QZJWXZGUOIMBAV-WXWTUHQWSA-N
• InChI=1S/C19H32O2/c1-13(8-9-14(2)18(3,4)21)15-10-11-16-17(20)7-6-12-19(15,16)5/h8-9,13-16,21H,6-7,10-12H2,1-5H3/b9-8+/t13-,14+,15-,16+,19-/m…
• 计算化学: 氢键受体数2.0氢键供体数1可旋转键数4

相似化合物

物理性质

• 沸点400.4±18.0 °C at 760 mmHg
• 密度0.992±0.06 g/cm3(预测)
• pKa:14.93±0.29(预测)
• PSA:37.3
• LogP:4.3712
• 储存条件2-8°C

MSDS等安全信息

• GHS符号GHS07
• 警示词Warning
• 危险描述H302-H315-H319-H335
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

合成工艺路线路线简述

• 合成目标产物 (1R,3Ar,7Ar)-1-((2R,5S,E)-6-Hydroxy-5,6-Dimethylhept-3-En-2-yl)-7A-Methylhexahydro-1H-Inden-4(2H)-One 主要起始原料 25-Hydroxyvitamin D2
• 95716-67-9 = 95716-68-0
  反应条件:1.1 Reagents: Pyridinium Chlorochromate Solvents: Dichloromethane
  标题:Stereocontrolled Total Synthesis Of 1α,25-Dihydroxycholecalciferol And 1α,25-Dihydroxyergocalciferol
  作者:Baggiolini,Enrico G.; Iacobelli,Jerome A.; Hennessy,Bernard M.; Batcho,Andrew D.; Sereno,John F.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1986 卷标:51(16) 页码:3098-108]
  
  = 95716-68-0 [标题:Reaction Conditions
  标题:An Intramolecular Diels-Alder Approach To The Cis Ring Fused Isomer Of The 25-Hydroxy Vitamin D2 Grundmann Ketone
  作者:Wilson,Stephen R.; Jacob,Linda
  参考文献:Journal Of Organic Chemistry 日期:1992 卷标:57(16) 页码:4380-5]
  
  = 95716-68-0 [标题:Reaction Conditions
  标题:Stereocontrolled Total Synthesis Of 1α,25-Dihydroxyergocalciferol
  作者:Batcho,Andrew D.; Sereno,John F.; Baggiolini,Enrico G.; Hennessy,Bernard M.; Uskokovic,Milan R.
  参考文献:Croatica Chemica Acta 日期:1986 卷标:58(4) 页码:757-63]
  
  = 95716-68-0 [标题:Reaction Conditions
  标题:1α,25-Dihydroxyergocalciferol
  参考文献:European Patent Organization]
  
  95716-67-9 = 95716-68-0
  反应条件:1.1 Solvents: Dichloromethane; Rt1.2 Reagents: Dipyridinium Dichromate; 14 H,Rt1.3 Solvents: Diethyl Ether; 1 H,Rt
  标题:Process For The Preparation Of The "Windaus 25-Hydroxyketone" From Vitamin D2 Via Wittig-Horner Reaction
  参考文献:Spain]
  
  95716-67-9 = 95716-68-0
  反应条件:1.1 Solvents: Dichloromethane; Rt1.2 Reagents: Dipyridinium Dichromate; 14 H,Rt1.3 Solvents: Diethyl Ether; 1 H,Rt
  标题:Process For The Preparation Of The "Windaus 25-Hydroxyketone" From Vitamin D2 Via Julia-Kocienski Reaction
  参考文献:Spain]
  
  21343-40-8 = 95716-68-0
  反应条件:1.1 Reagents: Permanganic Acid (Hmno4),Potassium Salt (1:1) Solvents: Ethanol,Water; -40 °C; 40 Min,-40 °C -> -25 °C; 20 Min,Rt1.2 Reagents: Sodium Periodate Solvents: Methanol,Water; Cooled; 2 H,Rt
  标题:Process For The Preparation Of Octahydroindene Derivatives,Useful As Intermediates Of For Paricalcitol
  参考文献:World Intellectual Property Organization]
  
  124905-24-4 + 2891929-99-8 = 95716-68-0
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran; 15 Min,-50 °C1.2 Solvents: Tetrahydrofuran; -50 °C; 2.5 H,-50 °C; -50 °C -> Rt1.3 Reagents: Water
  标题:Preparation Method Of Stable Paricalcitol From 1L-Epi-2-Inosose,Vitamin D2 And Methyl (R)-3-Hydroxy-2-Methylpropanoate
  参考文献:China]
  
  = 95716-68-0 [标题:Reaction Conditions
  标题:Two New Approaches To The 25-Hydroxy-Vitamin D2 Side Chain
  作者:Wilson,Stephen R.; Davey,Andrew E.; Guazzaroni,Maria E.
  参考文献:Journal Of Organic Chemistry 日期:1992 卷标:57(7) 页码:2007-12

海关参考信息

• 2901210000-乙烯
  2901220000-丙烯
  2905122000-异丙醇
  2905143000-叔丁醇
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
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• ➥ REACH监管