Basic information
- CAS
42399-40-6- Standard SMILES
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1- InChIKey
NZHUXMZTSSZXSB-MOPGFXCFSA-N- Molecular formula
- C20H24N2O3S
- Average molar mass
- 372.5 g/mol
- Monoisotopic mass
- 372.15076381
Names & identifiers
- Preferred name
- Deacetyldiltiazem
- IUPAC
- (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
- English name
- Deacetyldiltiazem
- Molecular formula
- C20H24N2O3S
- Molecular weight
- 372.48
Names & synonyms
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
Show more names
Diltiazem-EP-Imp-Fd-cis-DesacetyldiltiazemO-Desacetyl Diltiazem-d6Diltiazem Impurity 6 MonomerDeacetyldiltiazem hydrochlorideDiltiazem Hydrochloride Impurity F
(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)-
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 78.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 468
Experimental & physicochemical properties
Physical DescriptionSolid
Collision Cross Section186.3 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Physicochemical properties
- Melting point
- 86 · 86-87 °C
- Boiling point
- 596.8 · 596.8±50.0 °C(Predicted)
- Density
- 1.225 · 1.225±0.06 g/cm3(Predicted)
- storage temp.
- Hygroscopic, Refrigerator, Under Inert Atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 11.96 · 11.96±0.40(Predicted)
- form
- Solid
- color
- White to Brown
- Stability
- Hygroscopic
- CAS DataBase Reference
- 42399 · 42399-40-6
- FDA UNII
- 849 UT193YJ · 849UT193YJ
Safety & regulation
GHS classification
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.
Hazard information
Regulatory InformationStatus: Active Update: 09-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25279
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2B (50%)
Regulatory information
Regulatory InformationStatus: Active Update: 09-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25279
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H320-H302
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
Tissue LocationsKidney；Liver；Platelet
Cellular LocationsMembrane
Applications
UsesDesacetyl Diltiazem (Diltiazem EP Impurity F) is a metabolite of Diltiazem (D460620).
Upstream & downstream products
Downstream products
Suppliers47 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]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
深圳市简一生物科技有限公司0755-84826604 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海柯维化学技术有限公司
Related reactions
13 records
Compound notes
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