Ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate

HCID 104609

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Basic information

CAS: 53786-45-1
Standard SMILES: CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1
InChIKey: PPCPQDDCMQRJLS-UHFFFAOYSA-N
Molecular formula: C14H20ClN3O2
Average molar mass: 297.78 g/mol
Monoisotopic mass: 297.1244046

Names & identifiers

Preferred name: Ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate
IUPAC: ethyl 4-(2-amino-4-chloroanilino)piperidine-1-carboxylate
English name: ethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylate
Molecular formula: C14H20ClN3O2
Molecular weight: 297.78

Names & synonyms

Ethyl 4-((2-amino-4-chlorophenyl)amino)piperidine-1-carboxylateethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxylateEINECS 258-775-8Ethyl 4-[(2-amino-4-chlorophenyl)amino]-1-piperidinecarboxylateEthyl 4-((2-amino-4-chlorophenyl)amino)-1-piperidinecarboxylateRefChem:595158258-775-853786-45-1ethyl 4-(2-amino-4-chloroanilino)piperidine-1-carboxylateMFCD03931057DTXSID9057765Domperidone Impurity 8

Show more names

Domperidone Impurity 2Domperidone Impurity IDomperidone Impurity 28ethyl 4-((2-amino-4-chlorophenyl)ETHYL 4-(2-AMINO-4-CHLOROANILINO)-1-PIPERIDINECARBOXYLATEethyl 4-[(2-amino-4-chlorophenyl)amino]piperidine-1-carboxyl...

UK7KX7K5VTCHEMBL3182812DTXCID0031554SCHEMBL11022630Ethyl4-((2-amino-4-chlorophenyl)amino)piperidine-1-carboxylateTox21_113929RB32911-Piperidinecarboxylicacid, 4-[(2-amino-4-chlorophenyl)amino]-, ethyl ester

Database identifiers

CAS: 53786-45-1
PubChem CID: 104609
DTXSID: DTXSID9057765
ChEMBL: CHEMBL3182812
UNII: UK7KX7K5VT
EC Number: 258-775-8
Nikkaji: J279.503E

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 67.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 322

Physicochemical properties

Boiling point: 475.6 · 475.6±45.0 °C(Predicted)
Density: 1.29 · 1.290±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 4.7 · 4.70±0.11(Predicted)
InChI: InChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-11(6-8-18)17-13-4-3-10(15)9-12(13)16/h3-4,9,11,17H,2,5-8,16H2,1H3
InChIKey: PPCPQDDCMQRJLS-UHFFFAOYSA-N
SMILES: N1(C(OCC)=O)CCC(NC2=CC=C(Cl)C=C2N)CC1
FDA UNII: 7 KX7K5VT · UK7KX7K5VT
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 1 item

UsesEthyl 4-((2-Amino-4-chlorophenyl)amino)piperidine-1-carboxylate is an impurity of Domperidone(D531100); a novel peripheral dopamine receptor antagonist that does not cross the blood-brain barrier; anti-emetic. Domperidone(Motilium) is a dopamine blocker and an antidopaminergic reagent.