HRID1662951

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

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HCID180

Acetone

C3H6O

CONDITIONS

反应条件

温度: 20 °C

PROCEDURE

实验过程

A suspension of 0.8 g (0.007 mol) of fumaric acid in 120 ml of acetone is brought to the boil. 30 ml of a toluene solution containing 5.06 g (0.0132 mol) of pure quetiapine base is added to the boiling suspension and the reaction mixture is stirred under boil for another 5 minutes. The precipitated crystalline product is cooled to approximately 20° C. and stirred for another 60 minutes. Precipitated crystalline quetiapine hemifumarate is isolated by filtration, washed and dried.

WORKUP

后处理

additionis added to the boiling suspension
stirringstirred for another 60 minutes

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2b78fc8110ea4e529aae4ee5b687e908
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

[C:1]([OH:8])(=[O:7])/[CH:2]=[CH:3]/[C:4]([OH:6])=[O:5].C1(C)C=CC=CC=1.[CH:16]1[CH:17]=[CH:18][C:19]2[S:30][C:29]3[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=3[N:23]=[C:22]([N:31]3[CH2:36][CH2:35][N:34]([CH2:37][CH2:38][O:39][CH2:40][CH2:41][OH:42])[CH2:33][CH2:32]3)[C:20]=2[CH:21]=1>CC(C)=O>[CH2:33]1[N:34]([CH2:37][CH2:38][O:39][CH2:40][CH2:41][OH:42])[CH2:35][CH2:36][N:31]([C:22]2[C:20]3[C:19](=[CH:18][CH:17]=[CH:16][CH:21]=3)[S:30][C:29]3[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=3)[N:23]=2)[CH2:32]1.[CH2:33]1[N:34]([CH2:37][CH2:38][O:39][CH2:40][CH2:41][OH:42])[CH2:35][CH2:36][N:31]([C:22]2[C:20]3[C:19](=[CH:18][CH:17]=[CH:16][CH:21]=3)[S:30][C:29]3[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=3)[N:23]=2)[CH2:32]1.[CH:2](/[C:1]([OH:8])=[O:7])=[CH:3]\[C:4]([OH:6])=[O:5]