2,4-Pentadienoic acid,2-cyano-5-(dimethylamino)-3-[[(dimethylamino)methylene]amino]-, ethylester | 120340-97-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2,4-Pentadienoic acid,2-cyano-5-(dimethylamino)-3-[[(dimethylamino)methylene]amino]-, ethylester
• 英文别名: 1-ethoxy-1-cyano-2-(N,N-dimethylaminomethylene)amino-4-dimethylaminobutadiene-1,3
• CAS: 120340-97-8；137987-55-4
• 化学式: C₁₃H₂₀N₄O₂
• 分子量: 264.327
• InChiKey: KJTBKAMODSOHKS-RBMFPFSSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.99
• 重原子数：
  19.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  68.93
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2,4-Pentadienoic acid,2-cyano-5-(dimethylamino)-3-[[(dimethylamino)methylene]amino]-, ethylester 在 氯化亚砜 作用下， 以 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 7.0h， 生成 [1-[2-(4-Benzhydryl-piperazin-1-yl)-ethyl]-1H-pyrimidin-(4E)-ylidene]-cyano-acetic acid ethyl ester
  参考文献：
  名称：

  Synthesis of 1-(Β-aminoethyl)- and 1-(γ-aminopropyl)-4-(cyanoethoxycarbonyl)methylenepyrimidine derivatives as potential antihistaminics

  摘要：

  DOI：

  10.1007/bf00767256

文献信息

• MEROCYANINE DERIVATIVES
  申请人：Ciba Specialty Chemicals Holding Inc.

  公开号：EP1761237A2

  公开（公告）日：2007-03-14
• Merocyanine Derivatives
  申请人：Wagner Barbara

  公开号：US20090010860A1

  公开（公告）日：2009-01-08

  Disclosed is the use of the compounds of formula wherein Q is —OH; —OR 7 ; —NH 2 ; —NHR 7 ; —NR 7 R 8 ; or —N═R 9 ; T is —COR 5 ; —CN; or —SO 2 —(C 6 -C 12 )aryl; R 1 is hydrogen; —OR 7 , —SR 7 ; —NHR 7 ; —NR 7 R 8 ; C 1 -C 22 alkyl; C 2 -C 12 Alkenyl; C 2 -C 12 alkinyl; C 3 -C 12 cycloalkyl; C 3 -C 12 cycloalkenyl; C 7 -C 12 aralkyl; C 1 -C 12 heteroalkyl, C 2 -C 11 heteroaralkyl; C 6 -C 10 aryl; or C 1 -C 9 heteroaryl; R 2 and R 3 independently from each other are C 1 -C 22 alkyl; C 2 -C 12 alkenyl; C 2 -C 12 alkinyl; C 3 -C 12 cycloalkyl, C 3 -C 12 cycloalkenyl; C 7 -C 12 aralkyl; C 1 -C 12 heteroalkyl; C 3 -C 12 cycloheteroalkyl; C 2 -C 11 heteroaralkyl, C 6 -C 10 aryl; or C 1 -C 9 heteroaryl; R 4 is cyano; COR 7 , COOR 7 ; CONH 2 ; CONHR 7 ; CONR 7 R 8 ; SO 2 (C 6 -C 12 )aryl, C 2 -C 12 alk-1-enyl; C 3 -C 12 cycloalk-1-enyl; C 2 -C 12 alk-1-inyl; C 2 -C 12 heteroalkyl, C 3 -C 5 heterocycloalkyl, C 6 -C 10 aryl; or C 1 -C 9 heteroaryl; R 5 is —COR 7 ; —COOR 7 ; —OR 7 ; —SR 7 , —NHR 7 , —NR 7 R 8 ; C 2 -C 12 alkyl; C 2 -C 12 alkenyl; C 2 -C 12 alkinyl; C 3 -C 12 cycloalkyl; C 3 -C 12 cycloalkenyl; C 7 -C 12 aralkyl; C 1 -C 12 alkylphenyl; C 1 -C 12 alkoxy-C 8 -C 10 aryl; C 1 -C 12 heteroalkyl; C 2 -C 11 heteroaralkyl; C 3 -C 12 cycloheteroalkyl; C 6 -C 10 aryl; C 1 -C 12 alkoxy-C 8 -C 10 aryl or C 1 -C 9 heteroaryl; R 6 , R 7 and R 8 independently from each other are hydrogen; C 1 -C 22 alkyl; C 2 -C 12 alkenyl; C 2 -C 12 alkinyl; C 3 -C 12 cycloalkyl; C 3 -C 12 cycloalkenyl; C 7 -C 12 aralkyl; C 1 -C 12 heteroalkyl; C 2 -C 11 heteroaralkyl; C 6 -C 10 aryl; o-C 6 -C 10 aryl; or C 1 -C 9 heteroaryl; R 9 is a (C 1 -C 6 )alkylidene radical; or R 1 and R 2 , R 1 and Q, R 1 and R 4 , R 1 and R 8 , R 2 and R 3 , R 3 and Q, R 6 and Q, T and Q, each independently, are linked together, so that 1, 2, 3 or 4 carbocyclic or N, O and/or S-heterocyclic rings are formed, wherein each of them, independently from each other, may be condensed with an aromatic or heteroaromatic ring, and/or more N-, O- and/or S-heterocycic rings, and each N atom in a N-heterocyclic ring may be substituted by C 1 -C 22 alkyl; and n is a number from 1 to 4; for protecting of human hair and skin against the damaging effect of UV radiation.
• US7772242B2
  申请人：——

  公开号：US7772242B2

  公开（公告）日：2010-08-10
• US8044058B2
  申请人：——

  公开号：US8044058B2

  公开（公告）日：2011-10-25
• [EN] MEROCYANINE DERIVATIVES<br/>[FR] DERIVES DE MEROCYANINE
  申请人：CIBA SC HOLDING AG

  公开号：WO2006003094A2

  公开（公告）日：2006-01-12

  Disclosed is the use of merocyanine derivatives of formula (I) for protecting of human hair and skin against the damaging effect of UV radiation.