128446-32-2 (2-羟基-β-环糊精,(2-Hydroxyethyl)-β-cyclodextrin)

CAS号:
128446-32-2
中文名称:
2-羟基-β-环糊精
英文名称:
(2-Hydroxyethyl)-β-cyclodextrin
分子式:
C56H98O42
分子量:
1443.3521

2-羟基-β-环糊精(128446-32-2)名称与标识符

名称

中文别名:
2-羟基-Β-环糊精;(2-羟乙基)-Β-环糊精;BETA-环糊精 2-羟基乙基醚;羟乙基-BETA-环糊精;1-(4-(6-氟吡啶-2-基)苯基)乙酮;2-羟乙基-β-环糊精;4-(6-氟吡啶-2-基)苄腈;BETA-环糊精;羟乙基-β-环糊精;(2-羟乙基) - 嵌段 - 环糊精;
英文别名:
b-Cyclodextrin,2-hydroxyethyl ethers;(2-HYDROXYETHYL)-BETA-CYCLODEXTRIN;HYDROXYETHYL-BETA-CYCLODEXTRIN;(2-hydroxyethyl)-β-cyclodextrin;HE-β-CD;beta-Cyclodextrin 2-hydroxyethyl ethers;HYDROXYETHYL-BETA-CYCOLODEXTRIN;HYDROXYETHYL BETA-CYCLODEXTRIN;HYDROXYETHYL β-CYCLODEXTRIN;2-hydroxyethyl ethers-β-Cyclodextrin;HYDROXYETHYL BETA-CY;(2-Hydroxyethyl)-b-cyclodextrin;(2-Hydroxyethyl)-beta-cyclodextrin extent of labeling: ~0.7 mol per mol cellulose;HYDROXYETHYL-BETA-CYCLODEXTRIN (MS=5);C56H98O42;Z1711;(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-37,39,41,43,45,47,49-Heptakis(2-hydroxyethoxy)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol;HYDROXYETHYLBETA-CYCLODEXTRIN;HYDROXYETHYL-BETACYCLODEXTRIN;(2-Hydroxyethyl)-;A-cyclodextrin;F87062;J-700001;128446-32-2;

标识符

MDL:
MFCD00074976
InChIKey:
PCWPQSDFNIFUPO-VDQKLNDWSA-N
Inchi:
1S/C56H98O42/c57-1-8-78-43-29(71)36-22(15-64)85-50(43)92-37-23(16-65)86-52(44(30(37)72)79-9-2-58)94-39-25(18-67)88-54(46(32(39)74)81-11-4-60)96-41-27(20-69)90-56(48(34(41)76)83-13-6-62)98-42-28(21-70)91-55(49(35(42)77)84-14-7-63)97-40-26(19-68)89-53(47(33(40)75)82-12-5-61)95-38-24(17-66)87-51(93-36)45(31(38)73)80-10-3-59/h22-77H,1-21H2/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-/m1/s1
SMILES:
O1[C@]2([H])[C@]([H])([C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[C@]2([H])[C@]([H])([C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[C@]2([H])[C@]([H])([C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[C@]2([H])[C@]([H])([C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[C@]2([H])[C@]([H])([C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[C@]2([H])[C@]([H])([C@@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[C@]2([H])[C@]([H])([C@@]([H])([C@@]1([H])[C@@]([H])(C([H])([H])O[H])O2)O[H])OC([H])([H])C([H])([H])O[H])O[H])OC([H])([H])C([H])([H])O[H])O[H])OC([H])([H])C([H])([H])O[H])O[H])OC([H])([H])C([H])([H])O[H])O[H])OC([H])([H])C([H])([H])O[H])O[H])OC([H])([H])C([H])([H])O[H])O[H])OC([H])([H])C([H])([H])O[H]

2-羟基-β-环糊精(128446-32-2)物化性质

实验特性

  • LogP : -15.11440
  • PSA : 618.66000
  • 沸点 : 1557.6±65.0 °C at 760 mmHg
  • 熔点 : 260 °C (dec.) (lit.)
  • 蒸气压 : 0.0±0.6 mmHg at 25°C
  • 闪点 : 895.8±34.3 °C
  • 颜色与性状 : 未确定
  • 溶解性 : 未确定
  • 比旋光度 : +132°(20/D, c=1, H2O)
  • 光学活性 : [α]20/D 120 to 140°, c = 1 in H2O
  • 密度 : 1.7±0.1 g/cm3

计算特性

  • 精确分子量 : 1442.55000
  • 氢键供体数量 : 21
  • 氢键受体数量 : 42
  • 可旋转化学键数量 : 28
  • 同位素质量 : 1442.5532671g/mol
  • 重原子数量 : 98
  • 复杂度 : 1800
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 35
  • 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) : -16.1
  • 拓扑分子极性表面积 : 619

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