3,4-Dimethoxyphenyl 2-pyridyl ketone

HCID 119701

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Basic information

CAS: 27693-42-1
Standard SMILES: COc1ccc(C(=O)c2ccccn2)cc1OC
InChIKey: CUTYZBYXXYWWHB-UHFFFAOYSA-N
Molecular formula: C14H13NO3
Average molar mass: 243.26 g/mol
Monoisotopic mass: 243.08954328

Names & identifiers

Preferred name: 3,4-Dimethoxyphenyl 2-pyridyl ketone
IUPAC: (3,4-dimethoxyphenyl)-pyridin-2-ylmethanone
English name: 3,4-dimethoxyphenyl 2-pyridyl ketone
Molecular formula: C14H13NO3
Molecular weight: 243.26

Names & synonyms

27693-42-12-(3,4-DIMETHOXYBENZOYL)PYRIDINE3,4-Dimethoxyphenyl 2-pyridyl ketone(3,4-dimethoxyphenyl)(pyridin-2-yl)methanone(3,4-dimethoxyphenyl)-pyridin-2-ylmethanoneMFCD07699275MHT46RR45XMethanone, (3,4-dimethoxyphenyl)-2-pyridinyl-EINECS 248-612-9(3,4-Dimethoxyphenyl)-2-pyridinylmethanone; 3,4-Dimethoxyphenyl 2-Pyridyl Ketone;(3,4-dimethoxyphenyl)-(2-pyridyl)methanoneMethanone,(3,4-dimethoxyphenyl)-2-pyridinyl-

Show more names

(3,4-Dimethoxyphenyl)(2-pyridinyl)methanone

UNII-MHT46RR45XSCHEMBL5074203DTXSID00182052AKOS012086198Ketone, 3,4-dimethoxyphenyl 2-pyridyl(3,4-Dimethoxyphenyl)-2-pyridinylmethanoneDB-344648CS-0336071

Database identifiers

CAS: 27693-42-1
PubChem CID: 119701
DTXSID: DTXSID00182052
UNII: MHT46RR45X
EC Number: 248-612-9
Nikkaji: J250.574F

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 48.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 282

Physicochemical properties

Melting point: 94 · 94-95 °C
Boiling point: 401.7 · 401.7±40.0 °C(Predicted)
Density: 1.165 · 1.165±0.06 g/cm3(Predicted)
pka: 2.78 · 2.78±0.10(Predicted)
FDA UNII: 46 RR45X · MHT46RR45X
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-(3,4-Dimethoxybenzoyl)pyridine was synthesised and evaluated as potentially showing more antiinflammatory activity against carrageenan-induced edema in rat paws than 2-benzoylpyridine (B209570) in an effort to increase the efficacy of the latter. It was used as a reagent in the synthesis of 3,4-dihydroxyphenyl-(2-piperidyl)carbinols which are cyclic adrenaline derivatives, the most active of which may be potential powerful bronchodilators.