HCID91638

Deacetyldiltiazem

(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C20H24N2O3S372.5 g/molCAS 42399-40-6

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IDENTITY

结构与身份

标准SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1
InChIKey: NZHUXMZTSSZXSB-MOPGFXCFSA-N
分子式: C20H24N2O3S
平均分子量: 372.5 g/mol
单同位素质量: 372.15076381

COMPUTED

结构计算性质

已同步

XLogP: 2.5
极性表面积: 78.3 Å²
氢键供体: 1
氢键受体: 5
可旋转键: 5
重原子: 26
形式电荷: 0
复杂度: 468

PROPERTIES

实验与物化性质

来源：PubChem

Physical Description

Solid

Collision Cross Section

186.3 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H320 (50%): Causes eye irritation [Warning Serious eye damage/eye irritation]；H361 (25%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 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.

HAZARDS

危害信息

来源：PubChem

Regulatory Information

Status: Active Update: 09-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25279

Hazard Classes and Categories

Acute Tox. 4 (100%)；Eye Irrit. 2B (50%)

REGULATORY

法规信息

来源：PubChem

Regulatory Information

Status: Active Update: 09-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25279

PHARMACOLOGY

药理信息

来源：PubChem

Tissue Locations

Kidney；Liver；Platelet

Cellular Locations

Membrane

ALIASES

名称与别名

共 43 条

Deacetyldiltiazem42399-40-6DESACETYLDILTIAZEM849UT193YJ(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one(2S,3S)-5-(2-(dimethylamino)ethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-oneRefChem:585246255-795-9Deacetyl-d-diltiazemDesacetyl Diltiazem(2S,3S)-5-(2-(Dimethylamino)ethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one(2S-cis)-5-(2-(Dimethylamino)ethyl)-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-oneDiltiazem EP Impurity FUNII-849UT193YJDeacet yldiltiazem(2S,3S)-5-[2-(Dimethylamino)-ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one; Diltiazem Hydrochloride Imp. F (EP); Desacetyldiltiazem; Diltiazem Hydrochloride Impurity F; Diltiazem Impurity F1,5-BENZOTHIAZEPIN-4(5H)-ONE, 5-(2-(DIMETHYLAMINO)ETHYL)-2,3-DIHYDRO-3-HYDROXY-2-(4-METHOXYPHENYL)-, (2S,3S)-1,5-Benzothiazepin-4(5H)-one, 5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S,3S)-

REACTIONS

参与反应

9 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

HRID464244

uspto-grants-1985_10

作为反应物

uspto-grants-1985_10 · 10.6084/m9.figshare.5104873.v1 · US04547495

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HRID464245

uspto-grants-1985_10

作为反应物

uspto-grants-1985_10 · 10.6084/m9.figshare.5104873.v1 · US04547495

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HRID1247979

uspto-grants-1985_06

作为反应物