82-54-2 (诺斯卡品杂质1,Cotarnine)

CAS号:
82-54-2
中文名称:
诺斯卡品杂质1
英文名称:
Cotarnine
分子式:
C12H15NO4
分子量:
237.251803636551

诺斯卡品杂质1(82-54-2)名称与标识符

名称

中文别名:
1,2-环己二胺四乙酸;5,6,7,8-四氢-4-甲氧基-6-甲基-1,3-1,3-二氧杂环戊基(4,5-G)异喹啉-5-醇;诺斯卡品杂质1;5,6,7,8-四氢-4-甲氧基-6-甲基-1,3-二氧杂环戊烯并[4,5-g]异喹啉-5-醇;
英文别名:
1,3-Dioxolo[4,5-g]isoquinolin-5-ol,5,6,7,8-tetrahydro-4-methoxy-6-methyl-;6-methyl-5-hydroxy-4-methoxy-5,6,7,8-tetrahydro-2H-1,3-methylenedioxy-[4,5-g]isoquinoline;COTARNINE;Q27266783;4-27-00-06448 (Beilstein Handbook Reference);59760-32-6;MFCD00190616;79V56TDI6G;CHEBI:166583;AKOS005605723;99781-53-0;1,3-Dioxolo(4,5-g)isoquinolin-5-ol, 5,6,7,8-tetrahydro-4-methoxy-6-methyl-;4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;BRN 0022879;4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;EN300-302336;UNII-79V56TDI6G;NSC-121978;COTARNINE [MI];4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-ol;DTXSID80274484;NS-03227;5,6,7,8-Tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-ol;COTARNINE [WHO-DD];SR-01000884006-1;4-Methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;5,6,7,8-Tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-ol;COTARNIN;COTARNINE, (+/-)-;(+/-)-COTARNINE;DTXSID40871559;SR-01000884006;SCHEMBL679713;4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxol[4,5-g]isoquinolin-5-ol;4-Methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;EINECS 201-429-8;NSC121978;4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-ol #;CHEMBL4745550;PAPMYQLKLNRZIR-UHFFFAOYSA-N;FT-0624071;82-54-2;NS00041092;XC160978;4-methoxy-6-methyl-7,8-dihydro-5H-(1,3)dioxol(4,5-g)isoquinolin-5-ol;STK693623;DTXCID50225963;ALBB-028514;1,3-Dioxolo(4,5-g)isoquinolin-5-ol, 5,6,7,8-tetrahydro-4-methoxy-6-methyl-(9CI);1,3-Dioxolo[4,5-g]isoquinolin-5-ol, 5,6,7,8-tetrahydro-4-methoxy-6-methyl-;

标识符

MDL:
MFCD00190616
InChIKey:
PAPMYQLKLNRZIR-UHFFFAOYSA-N
Inchi:
1S/C12H15NO4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14/h5,12,14H,3-4,6H2,1-2H3
SMILES:
OC1C2C(=C3C(=CC=2CCN1C)OCO3)OC

诺斯卡品杂质1(82-54-2)物化性质

实验特性

  • LogP : 0.84060
  • PSA : 51.16000
  • 折射率 : 1.5200 (estimate)
  • 沸点 : 379.78°C (rough estimate)
  • 熔点 : 132.5 ºC (分解)
  • 闪点 : 174.7°C
  • 溶解度 : 略溶 (10 g/L) (25 ºC),
  • 密度 : 1.321±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 237.10000
  • 氢键供体数量 : 1
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 1
  • 同位素质量 : 237.100108
  • 重原子数量 : 17
  • 复杂度 : 288
  • 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 : 1
  • 确定化学键立构中心数量 : 0
  • 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) : 1
  • 拓扑分子极性表面积 : 51.2

诺斯卡品杂质1(82-54-2)安全信息

诺斯卡品杂质1(82-54-2)国际标准相关数据

EINECS:
201-429-8

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