CAS 66521-54-8 3-Dimethylamino-1-(2-pyridyl)prop-2-en-1-one (HCID 566993)

Names & identifiers

Preferred name: 3-Dimethylamino-1-(2-pyridyl)prop-2-en-1-one
IUPAC: 3-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-one
English name: 3-(Dimethylamino)-1-(pyridine-2-yl)prop-2-en-1-one
Molecular formula: C10H12N2O
Molecular weight: 176.22

Names & synonyms

DTXSID7012596893-Dimethylamino-1-(2-pyridyl)prop-2-en-1-oneRefChem:501082DTXCID00169040066521-54-81-(2-Pyridyl)-3-dimethylamino-2-propen-1-one3-Dimethylamino-1-pyridin-2-yl-propenone(2E)-3-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-oneSCHEMBL14253-(dimethylamino)-1-pyridin-2-ylprop-2-en-1-oneBWERGHWJEBQNQV-UHFFFAOYSA-NAKOS030229325

Show more names

5C-070511676_ALDRICH2-[3-(Dimethylamino)acryloyl]pyridine3-(DIMETHYLAMINO)-1-(2-PYRIDYL)-2-PROPE&3-(DIMETHYLAMINO)-1-(2-PYRIDYL)-2-PROPE&3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one(E)-3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one3-(Dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one 95%

SB528253-dimethylamino-1-pyridyl-2-propen-1-one3-dimethylamino-1-(2-pyridyl)-2-propen-1-one3-(dimethylamino)-1-(2-pyridyl)prop-2-en-1-one3-dimethylamino-1-(2-pyridinyl)-2-propen-1-one

Database identifiers

CAS: 66521-54-8
PubChem CID: 566993
DTXSID: DTXSID701259689
EC Number: 628-108-9

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 33.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 199

Physicochemical properties

Melting point: 126 · 126-130 °C(lit.)
Boiling point: 281.4 · 281.4±36.0 °C(Predicted)
Density: 1.07 · 1.07
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 6.25 · 6.25±0.70(Predicted)
Appearance: Yellow to brown Solid
InChI: 1S/C10H12N2O/c1-12(2)8-6-10(13)9-5-3-4-7-11-9/h3-8H,1-2H3/b8-6+
InChIKey: BWERGHWJEBQNQV-SOFGYWHQSA-N
SMILES: CN(C)\C=C\C(=O)c1ccccn1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933399990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one may be used in the preparation of the 5-(heteroaryl)isoxazole derivatives, 5-(2-pyridyl)isoxazole and 3-methyl-5-(2-pyridyl)isoxazole. It may also be used to synthesize 7-(2-pyridyl)-1,2,4-triazolo[1,5-a]pyrimidine.

General Description3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one (1-(2′-Pyridyl)-3-dimethylamino-2-propen-1-one), an enaminone, is a hemilabile hybrid ligand. The preparation of cationic mononuclear rhodium(I) or iridium(I) complexes containing 3-(dimethylamino)-1-(2-pyridyl)-2-propen-1-one have been reported.