CAS: 1306763-31-4; (S)-1-(Boc-Amino)-2,3-Dihydro-1H-Indene-4-Carbonitrile

该化合物是四点方位的丙烷衍生碳酸甲酸丙酯的手性异丙烷化合物,其代产地为四点的丙烷,其立体特性(S)配置可确保高对丙酸,使其对非对称合成和制药中间体具有价值;乙丁基氧基碳酸酯(Boc)保护组可增强稳定性,便利在标准条件下的处理和储存;该组为进一步功能化提供多种功能,例如水解或减少;该组因其硬性异丙烷,可变功能组,在药用化学中特别有利于生物活性分子的开发;该组具有明确界定的结构和纯度,适于需要精确立体化学控制的研究.

英文名称(S)-1-(Boc-Amino)-2,3-Dihydro-1H-Indene-4-Carbonitrile
中文名称N-[(1S)-4-氰基-2,3-二氢-1H-茚-1-基]氨基甲酸叔丁酯
IUPAC名称tert-butyl (S)-(4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
CAS编号1306763-31-4
MFCD编号:MFCD20257779
EINECS号:815-050-6
分子式:C15H18N2O2
分子量:258.32
产品CID: 466088
产品分类有机原料 → 苯类化合物 → 茚满类

相似结构搜索
InChIKey: LBHMMDUJKBJVQI-ZDUSSCGKSA-N
InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-13-8-7-11-10(9-16)5-4-6-12(11)13/h4-6,13H,7-8H2,1-3H3,(H,17,18)/t13-/m0/s1…
计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数3.0

MSDS等安全信息

GHS象形图
GHS符号GHS08;
注释: Health hazard
危险类别急性毒性类别3(经口)
特定目标器官毒性 - 单次接触类别3
皮肤腐蚀/刺激类别2
急性毒性类别4(吸入)
急性毒性类别4(经皮)
急性毒性类别4(经口)
严重眼刺激类别2A
特定目标器官毒性-重复接触类别2
警示词Warning(警告)
危险描述H301 |吞咽会中毒.
H335 |可能引起呼吸道刺激.
H315 |造成皮肤刺激.
H332 |吸入有害.
H312 |皮肤接触有害.
H302 |吞咽有害.
H319 |造成严重眼刺激.
H373 |长期或反复接触可能损害器官.
防范说明P261-P305+P351+P338
危险品标志Xi

欧盟法规

C&L通报

上下游产品

(S)-1-氨基-2,3-二氢-1H-茚-4-甲腈盐酸盐 (S)-1-Amino-2,3-Dihydro-1H-Indene-4-Carbonitrile 1213099-69-4
(S)-N-[(1S)-4-Cyano-2,3-Dihydro-1H-Inden-1-Yl]-2-Methylpropane-2-Sulfinamide

合成工艺路线路线简述

合成目标产物 (S)-Tert-Butyl (4-Cyano-2,3-Dihydro-1H-Inden-1-yl)Carbamate 主要起始原料 Di-Tert-Butyl Dicarbonate And (S)-1-Amino-2,3-Dihydro-1H-Indene-4-Carbonitrile Hydrochloride
(文献来源)合成步骤主要原料 Di-Tert-Butyl Dicarbonate 和 (S)-1-Amino-2,3-Dihydro-1H-Indene-4-Carbonitrile Hydrochloride

4-溴-1-茚酮置于盐酸,Titanium(Iv) Tetraethanolate,Sodium Tetrahydroborate,Copper(L) Iodide,三乙胺体系中,用四氢呋喃,1,4-二氧六环,甲醇,二氯甲烷,N,N-二甲基甲酰胺,甲苯用作溶剂,化学反应 36.5H,反应生成N-[(1S)-4-氰基-2,3-二氢-1H-茚-1-基]氨基甲酸叔丁酯
参考文献: Deuterium-Substituted Oxadiazoles[fr] Oxadiazoles Substitués Par Du Deutérium
标题: Deuterium-Substituted Oxadiazoles[fr] Oxadiazoles Substitués Par Du Deutérium
摘要:描述了s1P1受体的氘代调节剂,其药物组合物以及使用方法.

海关参考信息

2902600000-乙苯
2905122000-异丙醇
2905143000-叔丁醇
2912110000-甲醛
💡 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

专利信息

专利号:US-9388147-B2
优先权日:2009-11-13
标题 :Selective sphingosine 1 phosphate receptor modulators and methods of chiral synthesis
发明人：MARTINBOROUGH ESTHER; BOEHM MARCUS F; YEAGER ADAM RICHARD; TAMIYA JUNKO; HUANG LIMING; BRAHMACHARY ENUGURTHI; MOORJANI MANISHA; TIMONY GREGG ALAN; BROOKS JENNIFER L; PEACH ROBERT; SCOTT FIONA LORRAINE; HANSON MICHAEL ALLEN
权利人:RECEPTOS INC; CELGENE INTERNAT II SÃ?RL
摘要:Compounds that selectively modulate the sphingosine 1 phosphate receptor are provided including compounds which modulate subtype 1 of the S1P receptor. Methods of chiral synthesis of such compounds are provided. Uses, methods of treatment or prevention and methods of preparing inventive compositions including inventive compounds are provided in connection with the treatment or prevention of diseases, malconditions, and disorders for which modulation of the sphingosine 1 phosphate receptor is medically indicated.

专利号:US-9394264-B2
优先权日:2009-11-13
标题:Sphingosine 1 phosphate receptor modulators and methods of chiral synthesis
发明人：MARTINBOROUGH ESTHER; BOEHM MARCUS F; YEAGER ADAM RICHARD; TAMIYA JUNKO; HUANG LIMING; BRAHMACHARY ENUGURTHI; MOORJANI MANISHA
权利人:RECEPTOS INC
摘要:Compounds that selectively modulate the sphingosine 1 phosphate receptor are provided including compounds which modulate subtype 1 of the S1P receptor. Methods of chiral synthesis of such compounds are provided. Uses, methods of treatment or prevention and methods of preparing inventive compositions including inventive compounds are provided in connection with the treatment or prevention of diseases, malconditions, and disorders for which modulation of the sphingosine 1 phosphate receptor is medically indicated.

专利号:BR-122018077504-B1
优先权日:2009-11-13
标题 :METHODS FOR SYNTHESIS OF SELECTIVE SPHINGOSINE 1 PHOSPHATE RECEPTOR MODULATORS

专利号:EP-3406142-B1
优先权日:2009-11-13
标题:Selective sphingosine 1 phosphate receptor modulators and methods of chiral synthesis

专利号:US-2013231326-A1
优先权日:2009-11-13
标题 :Selective sphingosine 1 phosphate receptor modulators and methods of chiral synthesis

专利号:EP-3406142-A1
优先权日:2009-11-13
标题:Selective sphingosine 1 phosphate receptor modulators and methods of chiral synthesis

其他信息查阅

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主要参考文献

参考标题: Improved Process For The Preparation Of Ozanimod α-Amino Compound Procédé Amélioré Pour La Préparation D'Un Composé A-Amino D'Azanimod
摘要:The Present Invention Relates To An Improved Process For The Preparation Of Optically Chiral Amino Compound. The Present Invention Particularly Relates To The Improved Process For The Preparation Of (S)-1-Amino-2,3-Dihydro-1H-Indene-4-Carbonitrile, An Important Intermediate For The Synthesis Of Ozanimod. The Present Invention More Particularly Relates To Preparation Of (S)-1-Amino-2,3-Dihydro-1H-Indene-4- Carbonitrile Using 4-Cyano-1-Indanone And α-Methylbenzylamine Derivatives As Starting Materials. The Present Invention Specifically Relates To Preparation Of (S)-1- Amino-2,3-Dihydro-1H-Indene-4-Carbonitrile Comprising Diastereoselective Chiral Amine Synthesis By Protection With Chiral Auxiliary -Methyl Benzylamine Derivatives Followed By Reduction And Debenzylation.

合成参考文献

摘要:Kleemann, A.; Engel, J.; Kutscher, B.; Reichert, D., Pharmaceutical Substances[Online], Thieme: Stuttgart, (2020)

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