CAS 5464-78-8 N-(2-Methoxyphenyl)piperazine hydrochloride (HCID 9899402)

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Basic information

CAS: 5464-78-8
Standard SMILES: COc1ccccc1N1CCNCC1.Cl
InChIKey: DDMVHGULHRJOEC-UHFFFAOYSA-N
Molecular formula: C11H17ClN2O
Average molar mass: 228.72 g/mol
Monoisotopic mass: 228.10294084

Names & identifiers

Preferred name: N-(2-Methoxyphenyl)piperazine hydrochloride
IUPAC: 1-(2-methoxyphenyl)piperazine;hydrochloride
English name: 1-(2-Methoxyphenyl)piperazine hydrochloride
Molecular formula: C11H17ClN2O
Molecular weight: 228.71848

Names & synonyms

1-(2-Methoxyphenyl)piperazine hydrochloride5464-78-8N-(2-Methoxyphenyl)piperazine hydrochlorideDTXSID50514403XQ74IHW73Piperazine, 1-(2-methoxyphenyl)-, monohydrochloride2-MEOPP HCLEINECS 226-762-6NSC-28709PIPERAZINE, 1-(2-METHOXYPHENYL)-, HYDROCHLORIDE (1:1)1-(2-Methoxyphenyl)piperazinium chlorideDTXCID0030037

Show more names

TIMTEC-BB SBB003293Urapidil Impurity B)piperazine hydrochLLABOTEST-BB LT00159868Urapidil Impurity 6 HClNatalizumab (Anti-CD49d)1,3-dimethyl-17-nitrosourea2-MethoxyphenylPiperazineHClo-Methoxyphenyl Piperazine HCl

1-(2-methoxyphenyl)piperazine monohydrochlorideNSC 287091-[2-methoxyphenyl)piperazine hydrochlorideRefChem:825588MFCD000127621-(2-methoxyphenyl)piperazine;hydrochlorideNCGC00094390-01Ompp

Database identifiers

CAS: 5464-78-8、66373-53-3

Properties

Computed structural properties

Topological polar surface area: 24.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 169

Experimental & physicochemical properties

Solubility28.2 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 217 · 217-219 °C(lit.)
Boiling point: 130 · 130-133C
Density: 1.106 g/cm · 1.106g/cm
refractive index: 1 · 1,574-1,576
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in DMSO and Methanol.
form: A crystalline solid
Sensitive: Hygroscopic
BRN: 4276925 · 4276925
InChI: InChI=1S/C11H16N2O.ClH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
InChIKey: DDMVHGULHRJOEC-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2OC)CCNCC1.[H]Cl
CAS DataBase Reference: 5464 · 5464-78-8(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 1.5% (1 of 67) of reports.

Danger

H301 (40.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 67 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 08-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18848

Hazard Classes and CategoriesAcute Tox. 3 (40.3%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN2811
hs_code: 29335990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-28A
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335

Chemistry & industry

Applications

Uses1-(2-Methoxyphenyl)piperazine hydrochloride is used as reference material for forensic laboratories. It is used in chemical synthesis studies.