(2S)-CIS-3-アセトキシ-2,3-ジヒドロ-2-(4-メトキシフェニル)-1,5-ベンゾチアゼピン-4(5H)-オン

(2S)-cis-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one

HCID 11110671
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基本情報

CAS
87447-47-0
標準SMILES
COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2OC(C)=O)cc1
InChIKey
WKLRIRQZTCFCSE-SJORKVTESA-N
分子式
C18H17NO4S
平均分子量
343.4 g/mol
単同位体質量
343.0878292

名称と識別子

優先名称
(2S)-cis-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
IUPAC
[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] acetate
現地名
(2S)-CIS-3-アセトキシ-2,3-ジヒドロ-2-(4-メトキシフェニル)-1,5-ベンゾチアゼピン-4(5H)-オン
英語名
Diltiazem EP Impurity B
分子式
C18H17NO4S
分子量
343.4

名称と別名

(2S)-cis-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-oneDTXSID00455591RefChem:398679DTXCID30406410623-431-187447-47-0Diltiazem EP Impurity BDes[5-(2-dimethylamino)ethyl] Diltiazem(2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate(2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetateA825VH5J6V[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] acetate
名称をさらに表示
(2S)-CIS-3-アセトキシ-2,3-ジヒドロ-2-(4-メトキシフェニル)-1,5-ベンゾチアゼピン-4(5H)-オンDiltiazeM IMpurity BDiltiazem Acetoxy LactumAcetoxy Lactam DiltiazemDiltiazem Hydrochloride Impurity B(2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2Diltiazem Hydrochloride EP Impurity B(2S-cis)-3-(acetyloxy)-2,3-dihydro-2-*(4-methoxyp(2S-CIS)-3-(ACETYLOXY)-2,3-DIHYDRO-2-(4- METHOXYPHE
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3S)-1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-cis)-Diltiazem Hydrochloride Imp. B (EP); Diltiazem Imp. B (EP); (2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate; Diltiazem Hydrochloride Impurity B; Diltiazem Impurity B(2S,3S)-3-(Acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-oneUNII-A825VH5J6VSCHEMBL7343478WKLRIRQZTCFCSE-SJORKVTESA-NMFCD00153902

データベース識別子

CAS
87447-47-0
PubChem CID
11110671
DTXSID
DTXSID00455591
UNII
A825VH5J6V
EC Number
623-431-1
Nikkaji
J380.185C

物性

構造計算による物性

XLogP
2.8
極性表面積
89.9 Ų
水素結合供与体数
1
水素結合受容体数
5
回転可能結合数
4
重原子数
24

物理化学的性質

融点
147 · 147-150C
沸点
535.9 · 535.9±50.0 °C(Predicted)
比重(密度)
1.33 · 1.33±0.1 g/cm3(Predicted)
貯蔵温度
2 · 2-8°C
溶解性
クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka)
12.99 · 12.99±0.60(Predicted)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；STOT SE 3 (97.5%)

安全データ

wgk
3
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36

化学と産業

上流・下流製品情報

サプライヤー50 社

上海策嵘生物科技有限公司[email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Guangzhou Tosun Pharmaceutical Limited+86-18124244216 +86-18124244216 · [email protected]

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