2784-73-8 (甲醇(6 -乙酰**),Morphinan-3,6-diol,7,8-didehydro-4,5-epoxy-17-methyl- (5a,6a)-, 6-acetate)

CAS号:
2784-73-8
中文名称:
甲醇(6 -乙酰**)
英文名称:
Morphinan-3,6-diol,7,8-didehydro-4,5-epoxy-17-methyl- (5a,6a)-, 6-acetate
安全信息:
分子式:
C19H21NO4
分子量:
327.374345541

甲醇(6 -乙酰**)(2784-73-8)名称与标识符

名称

中文别名:
6-乙酰**;6-乙酰**(游离碱);甲醇(6 -乙酰**);
英文别名:
Morphinan-3,6-diol,7,8-didehydro-4,5-epoxy-17-methyl- (5a,6a)-, 6-acetate;6-Acetyl Morphine;[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate;6-Acetylmorphine, 1.0 mg;6-Acetylmorphine, 100 μg;mL solution;NS00000049;6-Acetylmorphine;Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5alpha,6alpha)-, 6-acetate;BDBM224020;6-O-Monoacetylmorphine;YMorphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5alpha,6alpha)-, 6-acetate (9CI);6-O-Acetylmorphine;Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5.alpha.,6.alpha.)-, 6-acetate;O6-Acetylmorphine;[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;6-Acetyl Morphine (100 ug/mL in Acetonitrile);6-Acetylmorphine 0.1 mg/ml in Acetonitrile;Heroin-M 6-MAM;Morphine 6-acetate (6CI,7CI);Q2406967;Morphinan-3,6alpha-diol, 7,8-didehydro-4,5alpha-epoxy-17-methyl-, 6-acetate (8CI);UNII-M5E47P1ZCH;2784-73-8;6-monoaceylmorphine;SCHEMBL7940016;6-Acetyl Morphine (1.0mg/ml in Acetonitrile);M5E47P1ZCH;CHEMBL592009;6-Acetylmorphine 1.0 mg/ml in Acetonitrile;Morphine 6-acetate;O(sup 6)-Monoacetylmorphine;Morphinan-3,6-alpha-diol, 7,8-didehydro-4,5-alpha-epoxy-17-methyl-, 6-acetate;Monoacetylmorphine;PD017203;7,8-Didehydro-4,5alpha-epoxy-17-methylmorphinan-3,6alpha-diol 6-acetate;6-MAM;DTXSID60182154;morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, 6-acetate, (5alpha,6alpha)-;O6-Monoacetylmorphine;CHEBI:2168;

标识符

MDL:
MFCD00467140
InChIKey:
JJGYGPZNTOPXGV-SSTWWWIQSA-N
Inchi:
1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
SMILES:
O1C2=C(C=CC3C[C@@H]4[C@@H]5C=C[C@@H]([C@H]1[C@@]5(C=32)CCN4C)OC(C)=O)O

甲醇(6 -乙酰**)(2784-73-8)物化性质

实验特性

  • LogP : 1.70680
  • PSA : 59.00000
  • 折射率 : 1.5000 (estimate)
  • 沸点 : 465.27°C (rough estimate)
  • 熔点 : 184-189°C
  • 闪点 : 华氏:35.6 °F
    摄氏:2 °C
  • 浓度 : 1 mg/mL in acetonitrile
  • 密度 : 1.2223 (rough estimate)

计算特性

  • 精确分子量 : 327.14700
  • 氢键供体数量 : 1
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 2
  • 同位素质量 : 327.14705815g/mol
  • 重原子数量 : 24
  • 复杂度 : 592
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 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) : 1.3
  • 拓扑分子极性表面积 : 59Ų

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