CAS 53786-28-0 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one (HCID 104607)

Overview

5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one is a member of benzimidazoles.

Names & identifiers

Preferred name: 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
IUPAC: 6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one
English name: 5-Chloro-1-(4-piperidyl)-2-benzimidazolinone
Molecular formula: C12H14ClN3O
Molecular weight: 251.71

Names & synonyms

5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-oneEINECS 258-771-6RefChem:53422753786-28-05-Chloro-1-(piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one5-Chloro-1-(4-piperidyl)-2-benzimidazolinoneDoMperidone EP IMpurity A5-Chloro-1-piperidin-4-yl-1,3-dihydro-2H-benzimidazol-2-one2H-Benzimidazol-2-one, 5-chloro-1,3-dihydro-1-(4-piperidinyl)-5-Chloro-1-(4-piperidinyl)-2-benzimidazolinone6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-oneDTXSID4057764

Show more names

5-Chloro-1-piperidine-4-yl-1,3-dihydro-2H-benzimidazol-2-oneR-296765-Chloro-1-(pDomperidone int2Domperidone (RC-5)TIMTEC-BB SBB003137Domperidone EP Imp ADomperidone impurities1448

1-(4-Piperidinyl)-1,3-dihydro-5-chlorobenzimidazolone53TAT94YDS5-chloro-1-(piperidin-4-yl)-1,3-dihydro-2h-benzimidazol-2-one5-CHLORO-1-PIPERIDIN-4-YL-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE5-CHLORO-1-(PIPERIDIN-4-YL)-2,3-DIHYDRO-1H-1,3-BENZODIAZOL-2-ONE5-Chloro-1-(4-piperidyl)-1H-benzimidazol-2(3H)-one5-CHLORO-1-(4-PIPERIDINYL)-2-BENZIMIDAZOLIDINONER 29676

Database identifiers

CAS: 53786-28-0
PubChem CID: 104607
DTXSID: DTXSID4057764
ChEMBL: CHEMBL3189082
ChEBI: CHEBI:196094
UNII: 53TAT94YDS
EC Number: 258-771-6
Nikkaji: J279.500K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 44.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 306

Experimental & physicochemical properties

DrugsPharmaceuticals -> Metabolite of Domperidone

LogP1.59

Collision Cross Section154.04 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 228 · 228-231 °C (lit.)
Density: 1.323 · 1.323±0.06 g/cm3(Predicted)
vapor pressure: 0 Pa · 0Pa at 20℃
storage temp.: Refrigerator
solubility: DMSO (Slightly), Methanol (Slightly)
form: Powder to crystal
pka: 11.12 · 11.12±0.30(Predicted)
color: White to Off-White
Water Solubility: 549 mg/L · 549mg/L at 20℃
InChI: InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)
InChIKey: DOAYWDKFDPSTSV-UHFFFAOYSA-N
SMILES: C1(=O)N(C2CCNCC2)C2=CC=C(Cl)C=C2N1
LogP: -0.6 at · -0.6 at 20℃
CAS DataBase Reference: 53786 · 53786-28-0(CAS DataBase Reference)
FDA UNII: 53 TAT94YDS · 53TAT94YDS
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29339980 · 29339980
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (94.2%): Causes skin irritation [Warning Skin corrosion/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 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 28-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/22558

Hazard Classes and CategoriesSkin Irrit. 2 (94.2%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339980
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P280a-P304+P340-P405-P501a-P261-P305+P351+P338

Chemistry & industry

Pharmacology

Metabolism/Metabolites5-Chloro-1-(piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one is a known human metabolite of domperidone.

Tissue LocationsKidney

Cellular LocationsCytoplasm

Applications · 3 items

Uses5-Chloro-1-(4-piperidinyl)-2-benzimidazolidinone (Domperidone EP Impurity A) is a metabolite of the gastrokinetic and antinauseant drug Domperidone (D531100).

Uses5-Chloro-1-(4-piperidyl)-2-benzimidazolinone is a metabolite of the gastrokinetic and antinauseant drug Domperidone (D531100).

General Description5-Chloro-1-(4-piperidyl)-2-benzimidazolinone is a 2-benzimidazolone derivative. It exhibits anti-nauseant properties.