HRID1662945

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1

HCID5002

Quetiapine

C21H25N3O2S

HCID444972

Fumaric acid

C4H4O4

PRODUCTS

生成物

结构：O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1

HCID5281025

Quetiapine fumarate

C46H54N6O8S2

AUXILIARIES

试剂、催化剂与溶剂

溶剂HCID18681192

Ethanol, mixt. with methanol

C3H10O2

PROCEDURE

实验过程

In another patent, U.S. Pat. No. 6,372,734, quetiapine hemifumarate is prepared from the crystallized quetiapine base, which is, under boiling, mixed with a solution of fumaric acid in a mixture ethanol/methanol. Crystallized quetiapine hemifumarate is isolated after being cooled to 0° C.

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-66664139dd0a47c1bf4e5bd45af07af9
来源数据集: uspto-grants-2011_10
DOI: 10.6084/m9.figshare.5104873.v1
专利: US08034805B2
来源说明: uspto-grants-2011_10

反应 SMILES

[CH:1]1[CH:2]=[CH:3][C:4]2[S:15][C:14]3[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=3[N:8]=[C:7]([N:16]3[CH2:21][CH2:20][N:19]([CH2:22][CH2:23][O:24][CH2:25][CH2:26][OH:27])[CH2:18][CH2:17]3)[C:5]=2[CH:6]=1.[C:28]([OH:35])(=[O:34])/[CH:29]=[CH:30]/[C:31]([OH:33])=[O:32]>C(O)C.CO>[CH2:18]1[N:19]([CH2:22][CH2:23][O:24][CH2:25][CH2:26][OH:27])[CH2:20][CH2:21][N:16]([C:7]2[C:5]3[C:4](=[CH:3][CH:2]=[CH:1][CH:6]=3)[S:15][C:14]3[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=3)[N:8]=2)[CH2:17]1.[CH2:18]1[N:19]([CH2:22][CH2:23][O:24][CH2:25][CH2:26][OH:27])[CH2:20][CH2:21][N:16]([C:7]2[C:5]3[C:4](=[CH:3][CH:2]=[CH:1][CH:6]=3)[S:15][C:14]3[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=3)[N:8]=2)[CH2:17]1.[CH:29](/[C:28]([OH:35])=[O:34])=[CH:30]\[C:31]([OH:33])=[O:32]