Basic information
- CAS
5633-14-7- Standard SMILES
Cl.O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1- InChIKey
XSOOSXRNMDUWEM-UHFFFAOYSA-N- Molecular formula
- C23H27ClN2O2
- Average molar mass
- 398.9 g/mol
- Monoisotopic mass
- 398.1761058
Overview
See also: Benzetimide (has active moiety).
Names & identifiers
- Preferred name
- Benzetimide Hydrochloride
- IUPAC
- 3-(1-benzylpiperidin-4-yl)-3-phenylpiperidine-2,6-dione;hydrochloride
- English name
- 2-[1-Benzyl-4-piperidyl]-2-phenylglutarimide
- Molecular formula
- C23H27ClN2O2
- Molecular weight
- 398.93
Names & synonyms
BENZETIMIDE HYDROCHLORIDE5633-14-7Benzetimide HClDioxatrineBenzetimide hydrochloride [USAN]McN-JR4929McN-JR 4929UNII-V6ERX20PHBV6ERX20PHBDioxatrine (TN)MCN-JR-4929-11EINECS 227-072-8
Show more names
R4929SpasmentralBenzetimide hydrochloride, 10 mM in DMSO2-[1-Benzyl-4-piperidyl]-2-phenylglutarimide2-(1-benzyl-4-piperidyl)-2-phenyl-glutarimidhydrochloride
JANSSEN R 492JANSSEN-R-492JANSSEN R 4929R 49292-(1-Benzyl-4-piperidyl)-2-phenylglutarimide monohydrochloridedl-2-(1-Benzyl-4-piperidyl)-2-phenylglutarimide hydrochlorideBenzetimide hydrochloride (USAN)dl-1-Benzyl-4-(2,6-dioxo-3-phenyl-3-piperidyl)piperidine hydrochloride
Database identifiers
- CAS
5633-14-7- PubChem CID
- 21846
- DTXSID
DTXSID101036320- ChEMBL
CHEMBL545131- UNII
- V6ERX20PHB
Properties
Computed structural properties
- Topological polar surface area
- 49.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 528
Experimental & physicochemical properties
Solubility51.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 299 · 299-301.5℃
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- 2 O: · H2O: 6.25 mg/mL
- form
- powder
- color
- off-white
- Stability
- Hygroscopic
- FDA UNII
- 6 ERX20PHB · V6ERX20PHB
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 36 · 36
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Other Safety InformationIMAP assessments - [3,4'-Bipiperidine]-2,6-dione, 3-phenyl-1'-(phenylmethyl)-,monohydrochloride: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- MA4030000
- ridadr
- 3249
- Toxicity
- LD50 in rats, mice (mg/kg): 37.6, 46.0 i.v. (Janssen)
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesAnticholinergic.
Suppliers64 total
上海摩睿化学科技有限公司13382110328 15255501563 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
上海波以尔化工有限公司[email protected]
芷威（上海）化学科技有限公司021-20221225 13917446399 · [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]
欧利希（湖北）医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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