CAS 69061-17-2 N-((2-chlorophenyl)methyl)thiophene-3-ethylamine (HCID 6454012)

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Basic information

CAS: 69061-17-2
Standard SMILES: Clc1ccccc1CNCCc1cccs1
InChIKey: KEOKHDKWKYGPGO-UHFFFAOYSA-N
Molecular formula: C13H14ClNS
Average molar mass: 251.78 g/mol

Names & identifiers

Preferred name: N-((2-chlorophenyl)methyl)thiophene-3-ethylamine
IUPAC: N-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine
English name: N-(2-Chlorobenzyl)-2-(2-thienyl)ethylamine hydrochloride
Molecular formula: C13H14ClNS
Molecular weight: 251.77

Names & synonyms

N-((2-Chlorophenyl)methyl)thiophene-3-ethylamineN-[(2-Chlorophenyl)methyl]thiophene-3-ethylamineRefChem:822888273-851-069061-17-2N-(2-Chlorobenzyl)-2-(thiophen-2-yl)ethanamineN-[(2-chlorophenyl)methyl]-2-thiophen-2-ylethanamine94MLO5QXPPTiclopidine Hydrochloride EP Impurity I2-Thiopheneethanamine, N-[(2-chlorophenyl)methyl]-UNII-94MLO5QXPP2-THIOPHENEETHANAMINE, N-((2-CHLOROPHENYL)METHYL)-

Show more names

Ticlopidine IMpurity ITiclopidine EP Impurity I2-CHLOROBENZYLAMINE-1(THIENYL-2)-2-ETHANE HCLN-(2-CHLOROBENZYL)-2-(2-THIENYL)ETHYLAMINE HCLN-[(2-Chlorophenyl)methyl]-2-thiopheneethanamineTiclopidine Impurity 9(Ticlopidine EP Impurity I)N-(2-Chlorobenzyl)-2-(2-thienyl)ethylamine hydrochloride

EINECS 273-851-0SCHEMBL9095590AKOS000239812N-(2-chlorobenzyl)-2-(2-thienyl)ethylamineN- (2-chloro-benzyl)-2-(2-thienyl)ethylamineN-(2-chloro-benzyl)-2-(2-thienyl)-ethylamineN-(2-chloro-benzyl)-2-(2-thienyl)ethylamineQ27271697

Database identifiers

CAS: 69061-17-2
PubChem CID: 6454012
UNII: 94MLO5QXPP
EC Number: 273-851-0
Nikkaji: J264.912H

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 40.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 200

Physicochemical properties

Boiling point: 359.9 · 359.9±27.0 °C(Predicted)
Density: 1.2 · 1.200±0.06 g/cm3(Predicted)
pka: 8.4 · 8.40±0.19(Predicted)
FDA UNII: 94 MLO5QXPP · 94MLO5QXPP
Symbol(GHS): 5 · GHS05,GHS09
Signal word: Danger
Hazard statements: 317 · H317-H318-H315-H411
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310
REACH Registrations: Inactive

Safety & regulation

Hazard information

Regulatory InformationStatus: Active Update: 07-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21088

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS09
Hazard statements: H317-H318-H315-H411
REACH Registrations: Inactive
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P280-P305+P351+P338-P310

Chemistry & industry

Applications

UsesN-(2-Chlorobenzyl)-2-(2-thienyl)ethylamine is an intermediate used to prepare acid addition salts of 4, 5, 6, 7 - tetrahydrothieno (3,2-c) pyridine derivatives having antithrombotic activity.