1-(3-Chloropropyl)-4-methylpiperazine

HCID 66906

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Basic information

CAS: 104-16-5
Standard SMILES: CN1CCN(CCCCl)CC1
InChIKey: AUERUDPETOKUPT-UHFFFAOYSA-N
Molecular formula: C8H17ClN2
Average molar mass: 176.69 g/mol
Monoisotopic mass: 176.10802622

Names & identifiers

Preferred name: 1-(3-Chloropropyl)-4-methylpiperazine
IUPAC: 1-(3-chloropropyl)-4-methylpiperazine
English name: 1-Methyl-4-(3-chloropropyl)piperazine
Molecular formula: C8H17ClN2
Molecular weight: 176.69

Names & synonyms

1-(3-Chloropropyl)-4-methylpiperazinePiperazine, 1-(3-chloropropyl)-4-methyl-N-Methylpiperazinopropyl chlorideBRN 0106074EINECS 203-181-6DTXSID901462045-23-01-00141 (Beilstein Handbook Reference)RefChem:224352DTXCID1068695203-181-6104-16-5MFCD00067335

Show more names

1-(3-chloropropyl)-4-methyl-piperazinN-(3-Chloropropyl)-N'-methylpiperazine1-(3-Chloroprop-1-yl)-4-methylpiperazine1-(3-chloro-propyl)-4-methyl-piperazine(Dihydrochlorideform)

1-methyl-4-(3-chloropropyl)piperazine3-(4-methylpiperazino)propyl chloride1-(3-Chloro-propyl)-4-methyl-piperazine1-Chloro-3-(4-methyl-1-piperazinyl)propane1-(3-chloropropyl)-4-methyl-piperazineHM8PR2X8WUSCHEMBL1672311-(3-Chloro-propyl)-4-methyl

Database identifiers

CAS: 104-16-5
PubChem CID: 66906
DTXSID: DTXSID90146204
UNII: HM8PR2X8WU
EC Number: 203-181-6
Nikkaji: J182.178D

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 6.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 100

Physicochemical properties

Melting point: 128 · 128-130 °C(Solv: acetone (67-64-1))
Boiling point: 243 · 243 ºC
Density: 1.015 · 1.015
refractive index: 1.476 · 1.476
Flash point: 101 · 101 ºC
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
pka: 7 · 7+-.0.10(Predicted)
InChI: InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3
InChIKey: AUERUDPETOKUPT-UHFFFAOYSA-N
SMILES: N1(CCCCl)CCN(C)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2933599590 · 2933599590
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23577

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
REACH Registrations: Active
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses1-(3-Chloropropyl)-4-methylpiperazine is a reactant in the synthesis of pyrimidines as a novel sigma-1 receptor antagonist for treating neuropathic pain

Uses1-Methyl-4-(3-chloropropyl)piperazine can be used in the preparation of many pharmaceutically active compounds such as antiulcer agents, antitumor agents, antibiotics and anxiolytics.