CAS 107049-57-0 1-[(3,4,5-Trimethoxyphenyl)methyl]piperazine;dihydrochloride (HCID 12828501)

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Basic information

CAS: 107049-57-0
Standard SMILES: COc1cc(CN2CCNCC2)cc(OC)c1OC.Cl.Cl
InChIKey: XIRALXKCBGTYSC-UHFFFAOYSA-N
Molecular formula: C14H24Cl2N2O3
Average molar mass: 339.3 g/mol
Monoisotopic mass: 338.116398

Names & identifiers

Preferred name: 1-[(3,4,5-Trimethoxyphenyl)methyl]piperazine;dihydrochloride
IUPAC: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
English name: 1-(3,4,5-Trimethoxy-benzyl)-piperazinedihydrochloride
Molecular formula: C14H24Cl2N2O3
Molecular weight: 339.25796

Names & synonyms

107049-57-01-[(3,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride1-((3,4,5-trimethoxyphenyl)methyl)piperazine;dihydrochlorideRefChem:418419642-164-11-(3,4,5-trimethoxybenzyl)piperazine dihydrochloride1-(3,4,5-trimethoxy-benzyl)-piperazine dihydrochlorideTrimetazidine Impurity A1-(3,4,5-Trimethoxy-benzyl)-piperazinedihydrochlorideSCHEMBL4811662XIRALXKCBGTYSC-UHFFFAOYSA-NTrimetazidine EP Impurity A DiHCl

Show more names

Trimetazidine Impurity 3trimetazidine impurity11371-(3,4,5-Trimethoxybenzyl)piperazinTrimetazidine Dihydrochloride Impurity A as Dihydrochloride1-[(3,4,5-trimethoxyphenyl)methyl]piperazine:dihydrochlorideTrimetazidine Dihydrochloride EP Impurity A as DihydrochlorideTrimTrimetazidine Dihydrochloride EP Impurity A as Dihydrochlorideetazidine Trimetazidine Dihydrochloride EP Impurity A as DihydrochlorideEP Impurity A as Dihydrochloride

AKOS015845357IT145544G813701(3,4,5-trimethoxybenzyl)piperazine dihydrochloride1-(3,4,5trimethoxybenzyl)piperazine dihydrochloride1-(3,4,5-trimethyoxybenzyl)piperazine dihydrochlorideN1-(3,4,5-trimethoxybenzyl)piperazine dihydrochlorideTrimetazidine Dihydrochloride Imp. A (EP); Trimetazidine Imp. A (EP); 1-(3,4,5-Trimethoxybenzyl)piperazine Dihydrochloride; Trimetazidine Dihydrochloride Imp. A (EP) as Dihydrochloride; Trimetazidine Dihydrochloride Impurity A as Dihydrochloride; Trimetazidine Impurity A as Dihydrochloride

Properties

Computed structural properties

Topological polar surface area: 43 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 245

Physicochemical properties

InChI: InChI=1S/C14H22N2O3.2ClH/c1-17-12-8-11(9-13(18-2)14(12)19-3)10-16-6-4-15-5-7-16;;/h8-9,15H,4-7,10H2,1-3H3;2*1H
InChIKey: XIRALXKCBGTYSC-UHFFFAOYSA-N
SMILES: N1(CC2=CC(OC)=C(OC)C(OC)=C2)CCNCC1.[H]Cl.[H]Cl
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.