(1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol

HCID 25224976
ノート反応
部分構造検索類似構造を探す

基本情報

CAS
866607-35-4
標準SMILES
CC(=O)OC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey
XYBGJUIUCFENGS-IFUGWHCZSA-N
分子式
C32H33FO9S
平均分子量
612.7 g/mol
単同位体質量
612.18293186

名称と識別子

優先名称
(1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol
IUPAC
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
英語名
D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]Methyl]-4-Methylphenyl]-, tetraacetate, (1S)- (9CI)
分子式
C32H33FO9S
分子量
612.66

名称と別名

EC 617-901-5(1S)-2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-D-glucitol(1S)-2,3,4,6-TETRA-O-ACETYL-1,5-ANHYDRO-1-(3-{[5-(4-FLUOROPHENYL)THIOPHEN-2-YL]METHYL}-4-METHYLPHENYL)-D-GLUCITOLRefChem:393852617-901-5866607-35-4(2R,3R,4R,5S,6S)-2-(acetoxyMethyl)-6-(3-((5-(4-fluorophenyl)thiophen-2-yl)Methyl)-4-Methylphenyl)tetrahydro-2H-pyran-3,4,5-triyl triacetateCanagliflozin TetraacetateSCHEMBL3403203[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetateD-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]Methyl]-4-Methylphenyl]-, tetraacetate, (1S)- (9CI)(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate
名称をさらに表示
(1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol tetraacetateCanagliflozin-2Canagliflozin TetraD-glucitol tetraacetateCagliflozin Impurity 12Canagliflozin Impurity 88canagliflozin impurities8Tetra Acetyl Canagliflozincanagliflozin impurities621(2R,3R,4R,5S,6S)-2-(acetoxymethyl)-6-(3-((5-(4-fluorophenyl)...
C32H33FO9SMFCD28167873DTXSID501045094UBS5P45257CS-M2420EX-A2757AKOS030528591CS-14704

データベース識別子

CAS
866607-35-4
PubChem CID
25224976
DTXSID
DTXSID501045094
UNII
UBS5P45257
EC Number
617-901-5
Nikkaji
J2.839.624D

物性

構造計算による物性

XLogP
5
極性表面積
143 Ų
水素結合供与体数
0
水素結合受容体数
11
回転可能結合数
13
重原子数
43

物理化学的性質

融点
160 · 160-170 °C
沸点
658.3 · 658.3±55.0 °C(Predicted)
比重(密度)
1.32 · 1.32±0.1 g/cm3(Predicted)
蒸気圧
0 Pa · 0Pa at 20℃
貯蔵温度
2 · Storage temp. 2-8°C
溶解性
soluble in Chloroform, Ethyl Acetate, Methanol

安全と法規制

危険有害性情報

Regulatory InformationStatus: Cease Manufacture Update: 23-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30373

安全データ

注意喚起語
警告
危険有害性情報
コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302

化学と産業

応用分野 · 1 件

使用The title compound is an intermediate in the synthesis of Canagliflozin which is a sodium/glucose cotransporter 2 (SGLT2) inhibitor. Canagliflozin has been shown to dose dependently reduce calculated renal threshold for glucose excretion and increase urinary glucose excretion. Canagliflozin is a candidate for the treatment of type 2 diabetes and obesity.

サプライヤー100 社

上海策嵘生物科技有限公司[email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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