2-Methoxy-4-(4-methylpiperazin-1-yl)aniline

HCID 20136253

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Basic information

CAS: 122833-04-9
Standard SMILES: COc1cc(N2CCN(C)CC2)ccc1N
InChIKey: LUYPGLRYFIVYTH-UHFFFAOYSA-N
Molecular formula: C12H19N3O
Average molar mass: 221.3 g/mol
Monoisotopic mass: 221.15281224

Names & identifiers

Preferred name: 2-Methoxy-4-(4-methylpiperazin-1-yl)aniline
IUPAC: 2-methoxy-4-(4-methylpiperazin-1-yl)aniline
English name: 1-(4-AMINO-3-METHOXYPHENYL)-4-METHYLPIPERAZINE
Molecular formula: C12H19N3O
Molecular weight: 221.3

Names & synonyms

2-Methoxy-4-(4-methylpiperazin-1-yl)aniline122833-04-9DTXSID90602870RefChem:262556DTXCID00553627887-568-0Benzenamine, 2-methoxy-4-(4-methyl-1-piperazinyl)-MFCD118489541-(4-AMINO-3-METHOXYPHENYL)-4-METHYLPIPERAZINE2-Methoxy-4-(4-methyl-1-piperazinyl)anilineSCHEMBL438444BENZENAMINE, 2-METHOXY-4-(4-METHYL-1-PIPERAZINYL)

Show more names

2-Methoxy-4-(4-methyl-piperazin-1-yl)-phenylamine2-Methoxy-4-(4-methylpiperazin-1-yl)2-methoxy-4-(4-methylazine-1-yl)benzeneamine2-Methoxy-4-(4-methylpiperazin-1-yl)benzenamine2-Methoxy-4-(4-methyl-1-piperazinyl)benzenamineMorphinan-3,14-diol,4,5-epoxy-6-(3,6,9,12,15,18,21-heptaoxadocos-1-yloxy)-17-(2-propen-1-yl)-,(5α,6α)-,ethanedioate(1:4)(salt)

LUYPGLRYFIVYTH-SCHEMBL29446146LUYPGLRYFIVYTH-UHFFFAOYSA-NCS-M2488SC5116AKOS012981420NCGC00386579-01AC-27545

Database identifiers

CAS: 122833-04-9
PubChem CID: 20136253
DTXSID: DTXSID90602870
EC Number: 887-568-0

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 41.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 73 · 73-74°
Boiling point: 392 ℃ · 392℃
Density: 1.111 · 1.111
Flash point: 191 ℃ · 191℃
storage temp.: 2 · 2-8°C(protect from light)
pka: 7.78 · 7.78±0.42(Predicted)
Appearance: Brown to black Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses1-(4-Amino-3-methoxyphenyl)-4-methylpiperazine is a useful synthetic intermediate. It is used to 4,5-dihydro-1H-pyrazolo[4,3-h]quinazolines as orally and selective Polo-like kinase 1 inhibitors. It is also used to synthesize IRAK-4 inhibitors.