Basic information
- CAS
87447-47-0- Standard SMILES
COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2OC(C)=O)cc1- InChIKey
WKLRIRQZTCFCSE-SJORKVTESA-N- Molecular formula
- C18H17NO4S
- Average molar mass
- 343.4 g/mol
- Monoisotopic mass
- 343.0878292
Names & identifiers
- Preferred name
- (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
- English name
- Diltiazem EP Impurity B
- Molecular formula
- C18H17NO4S
- Molecular weight
- 343.4
Names & synonyms
(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
Show more names
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
Database identifiers
- CAS
87447-47-0- PubChem CID
- 11110671
- DTXSID
DTXSID00455591- UNII
- A825VH5J6V
- EC Number
- 623-431-1
- Nikkaji
- J380.185C
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 464
Physicochemical properties
- Melting point
- 147 · 147-150C
- Boiling point
- 535.9 · 535.9±50.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 12.99 · 12.99±0.60(Predicted)
- color
- White to Off-White
- FDA UNII
- 825 VH5J6V · A825VH5J6V
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；STOT SE 3 (97.5%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesDiltiazem (D460620) intermediate (impurity B).
Upstream & downstream products
Downstream products
Suppliers50 total
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]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
怀化元研达生物技术有限责任公司18711085600; 18229999901 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
山东博洛达生物科技有限公司0531-68659041 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
梯尔希（南京）药物研发有限公司18012923235 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
珠海安哲生物科技有限公司13169972583 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
合肥孚亚生物技术有限公司18096409024 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
BOC Sciences16314854226 · [email protected]
成都大道三灵生物科技有限公司18108108965 18108108965 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
深圳市洛克生化科技有限公司0755-83552066 15986688328 · [email protected]
深圳菲斯生物科技有限公司0755-4000505016 13380397412 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
深圳市祥根生物医药有限公司0755-28967200 13631290199 · [email protected]
上海立崎生物医学研究中心18014399201 · [email protected]
湖北瑞诺医药科技有限公司13165688766 · [email protected]
陕西缔都医药化工有限公司029-81154043 17391733319 · [email protected]
广州佳途科技股份有限公司020-81960175-877 18933936954 · [email protected]
无锡鸣鹭医药科技有限公司0510-88726693 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
合肥瑞科昇生物科技有限公司0551-66336380 18956014586 · [email protected]
广州市桐晖药业有限公司020-66392521-118 18922260391 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
广州市震霖医药科技有限公司18102736234 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
卡托研究化学公司+86-020-81960175-877 4000-868-328;4000-868-328 · [email protected]
广州奥司汀生物技术有限公司15918640830 13268843209 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
1 records
Compound notes
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