(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
노트반응
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기본 정보

CAS
866607-35-4
표준 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
분자식
C32H33FO9S
평균 분자량
612.7 g/mol
단동위원소 질량
612.18293186

이름 및 식별자

우선 이름
(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
영어명
D-Glucitol, 1,5-anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]Methyl]-4-Methylphenyl]-, tetraacetate, (1S)- (9CI)
분자식
C32H33FO9S
분자량
612.66

이름 및 동의어

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
이름 더 보기
(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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
5
극성 표면적
143 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
11
회전 가능 결합 수
13
무거운 원자 수
43

물리화학적 성질

녹는점
160 · 160-170 °C
끓는 점
658.3 · 658.3±55.0 °C(Predicted)
밀도
1.32 · 1.32±0.1 g/cm3(Predicted)
증기압
0 Pa · 0Pa at 20℃
저장 조건
2 · Storage temp. 2-8°C
용해도
soluble in Chloroform, Ethyl Acetate, Methanol

안전 및 규제

유해성 정보

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

안전 데이터

신호 어
Warning
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야 · 1건

용도The 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.

공급사100 곳

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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