1-(4-Fluorobenzyl)piperazine (HCID 796563)

Names & identifiers

Preferred name: 1-(4-Fluorobenzyl)piperazine
IUPAC: 1-[(4-fluorophenyl)methyl]piperazine
English name: 1-(4-FLUOROBENZYL)PIPERAZINE
Molecular formula: C11H15FN2
Molecular weight: 194.25

Names & synonyms

1-(4-Fluorobenzyl)piperazine70931-28-1S99A94YLM2DTXSID90355314RefChem:74478DTXCID20306374627-365-41-[(4-fluorophenyl)methyl]piperazinePiperazine,1-[(4-fluorophenyl)methyl]-Para-fluoro bzpp-Fluoro bzp4-Fluoro bzp

Show more names

AKOS B004011AKOS BBS-00003644BUTTPARK 36\08-54ART-CHEM-BB B004011TIMTEC-BB SBB0036041-(4-Fluorobenzyl)piperazine97%1-(4-Fluorobenzyl)piperazine 97%1-(4-Fluorobenzyl)piperazine,98%1-(4-Fluorobenzyl)piperazine, 98% 1GR

1-(p-fluorobenzyl)piperazine1-(4-fluorobenzyl)-piperazineMFCD010752341-((4-Fluorophenyl)methyl)piperazine1-(Para-fluorobenzyl)piperazine1-(4-Fluoro-benzyl)-piperazine4-fluorobenzylpiperazineUNII-S99A94YLM2

Database identifiers

CAS: 70931-28-1
PubChem CID: 796563
DTXSID: DTXSID90355314
ChEMBL: CHEMBL4216642
UNII: S99A94YLM2
EC Number: 627-365-4

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 161

Experimental & physicochemical properties

DrugsDEA NFLIS-Drug Category -> Piperazines (Stimulant)

Physicochemical properties

Melting point: 64 °C · 64 °C
Boiling point: 112 · 112-114°C 2mm
Density: 1.103 · 1.103
refractive index: 1.5255 · 1.5255-1.5275
Flash point: 122 ℃ · 122℃
storage temp.: 2 · 2-8°C, protect from light
pka: 9.13 · 9.13±0.10(Predicted)
form: solid
Appearance: Light yellow to yellow Solid
InChI: 1S/C11H15FN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2
InChIKey: OOSZCNKVJAVHJI-UHFFFAOYSA-N
SMILES: Fc1ccc(CN2CCNCC2)cc1
CAS DataBase Reference: 70931 · 70931-28-1(CAS DataBase Reference)
FDA UNII: 99 A94YLM2 · S99A94YLM2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38-20/21/22
Safety Statements: 26 · 26-36-36/37/39
RIDADR: 3263 · 3263
WGK Germany: 2 · 2
HazardClass: IRRITANT
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (84%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (84%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 2
ridadr: 3263
hs_code: 29335990
risk_code: 22-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesPrecursor involved in the synthesis of a variety of biologically active molecules including:• ;Chemokine antagonists1• ;Pyrido[1,2-a]benzimidazoles with cytotoxic and antiplasmodial activity2• ;Pyrimidine derivatives as cholinesterase and Aβ-aggregation inhibitors3• ;Chlorokojic acid derivatives with antibacterial and antiviral activities4• ;EGFR and Aurora A kinase inhibitors5• ;Neurokinin-2 receptor antagonists6

UsesPrecursor involved in the synthesis of a variety of biologically active molecules including:Chemokine antagonistsPyrido[1,2-a]benzimidazoles with cytotoxic and antiplasmodial activityPyrimidine derivatives as cholinesterase and Aβ-aggregation inhibitorsChlorokojic acid derivatives with antibacterial and antiviral activitiesEGFR and Aurora A kinase inhibitorsNeurokinin-2 receptor antagonists