HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke

HCID 11110671Erstellt: 27. Oktober 2026

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

DiltiazeM IMpurity B · Diltiazem EP Impurity B · Diltiazem Acetoxy Lactum · Acetoxy Lactam Diltiazem · Diltiazem Hydrochloride Impurity B · (2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2 · Diltiazem Hydrochloride EP Impurity B · Des[5-(2-dimethylamino)ethyl] Diltiazem

https://huagongshe.com/de/chemical/11110671

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

Identifikatoren & physikalische Daten

CAS No.	87447-47-0
Summenformel	C18H17NO4S
Durchschnittliche Molmasse	343,4 g/mol
Monoisotopische Masse	343,0878292 g/mol
SMILES	COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2OC(C)=O)cc1
InChIKey	WKLRIRQZTCFCSE-SJORKVTESA-N
PubChem CID	11110671
EC No.	623-431-1
DTXSID	DTXSID00455591

Chemische & physikalische Eigenschaften

XLogP	2,8
Polarare Oberfläche (TPSA)	89,9
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	4
Schwere Atome	24
Formalladung	0
Komplexität	464
Schmelzpunkt	147-150C
Siedepunkt	535.9±50.0 °C(Predicted)
Dichte	1.33±0.1 g/cm3(Predicted)
Lagerbedingungen	2-8°C
Löslichkeit	Chloroform (Slightly), Methanol (Slightly)
pKa (Säurekonstante)	12.99±0.60(Predicted)
Farbe	White to Off-White

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (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 exposureRespiratory 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.
Hazard Classes and Categories	Skin Irrit. 2 (97.5%)Eye Irrit. 2 (97.5%)STOT SE 3 (97.5%)
Wassergefährdungsklasse (WGK)	3
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36

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

CAS No.

87447-47-0

Summenformel

C18H17NO4S

Durchschnittliche Molmasse

343,4 g/mol

Monoisotopische Masse

343,0878292 g/mol

SMILES

COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2OC(C)=O)cc1

InChIKey

WKLRIRQZTCFCSE-SJORKVTESA-N

PubChem CID

11110671

EC No.

623-431-1

DTXSID

DTXSID00455591

Chemische & physikalische Eigenschaften

XLogP

2,8

Polarare Oberfläche (TPSA)

89,9

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

464

Schmelzpunkt

147-150C

Siedepunkt

535.9±50.0 °C(Predicted)

Dichte

1.33±0.1 g/cm3(Predicted)

Lagerbedingungen

2-8°C

Löslichkeit

Chloroform (Slightly), Methanol (Slightly)

pKa (Säurekonstante)

12.99±0.60(Predicted)

Farbe

White to Off-White

Sicherheit & Vorschriften

GHS-Einstufung

WarningH315 (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 exposureRespiratory 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.

Hazard Classes and Categories

Skin Irrit. 2 (97.5%)Eye Irrit. 2 (97.5%)STOT SE 3 (97.5%)

Wassergefährdungsklasse (WGK)

R-Sätze (R)

36/37/38

Gefahrensymbole

Sicherheitshinweise (S)

26-36