927-89-9 (左卡尼汀杂质A,2-Propen-1-aminium,3-carboxy-N,N,N-trimethyl-, inner salt)

CAS号:
927-89-9
中文名称:
左卡尼汀杂质A
英文名称:
2-Propen-1-aminium,3-carboxy-N,N,N-trimethyl-, inner salt
分子式:
C7H13NO2
分子量:
143.183622121811

左卡尼汀杂质A(927-89-9)名称与标识符

名称

中文别名:
巴豆;巴豆甜菜碱;正丙基环戊烷;左卡尼汀杂质;左卡尼汀杂质Ⅰ;左卡尼汀杂质A;
英文别名:
2-Propen-1-aminium,3-carboxy-N,N,N-trimethyl-, inner salt;Crotonobetaine Also See C818805;(E)-4-(trimethylazaniumyl)but-2-enoate;(Z)-4-(trimethylammonio)but-2-enoate;Crotonobetaine;Crotonobetaine Also See C818805;CROTONYLBETAINE(CARNITINE IMPURITY)(RG);Apocarnitin;Croton betaine;Crotonbetain;Crotonic acid betaine;Crotonsaeure-betain;(3-Carboxyallyl)trimethylammonium hydroxide inner salt;Z)-4-(Trimethylammonio)but-2-enoate;(E/Z)-4-(Trimethylammonio)but-2-enoate;(3-Carboxyallyl)trimethylammonium hydroxide, inner salt (6CI, 7CI);Ammonium, (3-carboxyallyl)trimethyl-, hydroxide, inner salt (8CI);Levocarnitine impurity A;2-Propen-1-aminium, 3-carboxy-N,N,N-trimethyl-, inner salt, (2E)-;4-(trimethylazaniumyl)but-2-enoate;CHEBI:17237;C04114;(E)-4-Trimethylazaniumylbut-2-enoate;(2E)-4-(trimethylammonio)but-2-enoate;UNII-ZJ9SA2P3K7;ZJ9SA2P3K7;Crotonsaeurebetain [German];BDBM50007973;AKOS006276197;crotono-betaine;Q24644559;(E)-4-(trimethylamino)but-2-enoate;(2E)-4-(trimethylazaniumyl)but-2-enoate;(E)-4-(trimethylammonio)but-2-enoate;4-(trimethylamino)but-2-enoate;4-(trimethylammonio)but-2-enoate;(3-Carboxyallyl)trimethylammonium hydroxide, inner salt (6CI,7CI);2-Propen-1-aminium, 3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt (9CI);2-Propen-1-aminium, 3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt;G15783;CHEBI:11946;trans-Crotonobetaine;Crotonsaeurebetain;927-89-9;crotonoylbetaine;Ammonium, (3-carboxyallyl)trimethyl-, hydroxide, inner salt;6778-30-9;4-trimethyl-ammonio-2-butenoate;CHEMBL3234369;(3-Carboxyallyl)trimethylammonium hydroxide, inner salt;

标识符

InChIKey:
GUYHPGUANSLONG-UHFFFAOYSA-N
Inchi:
1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3
SMILES:
O=C(C=CC[N+](C)(C)C)[O-]

左卡尼汀杂质A(927-89-9)物化性质

实验特性

  • LogP : -1.00130
  • PSA : 40.13000
  • 沸点 : °Cat760mmHg
  • 闪点 : °C

计算特性

  • 精确分子量 : 143.09500
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 2
  • 同位素质量 : 143.094629
  • 重原子数量 : 10
  • 复杂度 : 139
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.7
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 40.1

左卡尼汀杂质A(927-89-9)合成路线

合成路线:1 步
参考文献:
Crotonobetaine
, Japan, , ,
合成路线:1 步
参考文献:
Reduction of L-carnitine to γ-butyrobetaine by Escherichia coli
Seim, H.; Kleber, H. P.; Strack, E., Zeitschrift fuer Allgemeine Mikrobiologie, 1979, 19(10), 753-8
合成路线:1 步
参考文献:
Microorganism transformation: a new method for resolution of DL-carnitine
Fan, Liqiang; Yuan, Qinsheng, Zhongguo Yaoxue Zazhi (Beijing), 1999, 34(5), 335-337
合成路线:1 步
参考文献:
Bifunctional chiral synthons via biochemical methods. 5. Preparation of (S)-ethyl hydrogen-3-hydroxyglutarate, key intermediate to (R)-4-amino-3-hydroxybutyric acid and L-carnitine
Gopalan, Aravamudan S.; Sih, Charles J., Tetrahedron Letters, 1984, 25(46), 5235-8
合成路线:1 步
反应条件:
参考文献:
Method for preparation of carnitine
, Japan, , ,

左卡尼汀杂质A(927-89-9)参考资料

Reaxys RN:
PubChem CID: