Cas no 829-45-8 (Methyl 3-oxo-3-(pyridin-4-yl)propanoate)

Methyl 3-oxo-3-(pyridin-4-yl)propanoate structure
829-45-8 structure
Product Name:Methyl 3-oxo-3-(pyridin-4-yl)propanoate
CAS No:829-45-8
MF:C9H9NO3
MW:179.172662496567
MDL:MFCD00466380
CID:890144
PubChem ID:10241380
Update Time:2024-10-27

Methyl 3-oxo-3-(pyridin-4-yl)propanoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 3-oxo-3-(pyridin-4-yl)propanoate
    • Methyl 3-(4-Pyridyl)-3-oxopropanoate
    • 3-oxo-4-Pyridinepropanoic acid methyl ester
    • methyl 3-oxo-3-pyridin-4-ylpropanoate
    • Methyl 3-oxo-3-(4-pyridyl)propanoate
    • 4-Pyridinepropionic acid, β-oxo-, methyl ester (7CI, 8CI)
    • Methyl β-oxo-4-pyridinepropanoate (ACI)
    • 3-Oxo-3-pyridin-4-yl-propionic acid methyl ester
    • Methyl 3-oxo-3-(4-pyridinyl)propanoate
    • MFCD00466380
    • SCHEMBL1919299
    • 829-45-8
    • DTXSID10437141
    • AKOS000282929
    • EN300-81901
    • Methyl3-(4-Pyridyl)-3-oxopropanoate
    • CS-0037567
    • F1967-1624
    • SB53020
    • Z336079818
    • SY005601
    • MDL： MFCD00466380
    • Inchi： 1S/C9H9NO3/c1-13-9(12)6-8(11)7-2-4-10-5-3-7/h2-5H,6H2,1H3
    • InChI Key： KJDIWFXVVDOKCM-UHFFFAOYSA-N
    • SMILES： O=C(CC(C1C=CN=CC=1)=O)OC

Computed Properties

  • Exact Mass: 179.05800
  • Monoisotopic Mass: 179.058243149g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 197
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.6
  • Topological Polar Surface Area: 56.3?2

Experimental Properties

  • Density: 1.189±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 65-68 oC
  • Boiling Point: 276.5±15.0 oC (760 Torr),
  • Flash Point: 121.0±20.4 oC,
  • Refractive Index: 1.515
  • Solubility: Slightly soluble (23 g/l) (25 o C),
  • PSA: 56.26000
  • LogP: 0.82740

Methyl 3-oxo-3-(pyridin-4-yl)propanoate Customs Data

  • HS CODE：2933399090
  • Customs Data：

    China Customs Code:

    2933399090

    Overview:

    2933399090. Other compounds with non fused pyridine rings in structure. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Methyl 3-oxo-3-(pyridin-4-yl)propanoate Pricemore >>

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Methyl 3-oxo-3-(pyridin-4-yl)propanoate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: Toluene ;  1 h, reflux; 3 h, reflux; reflux → 0 °C
1.2 Reagents: Acetic acid ;  pH 4
Reference
The Guareschi pyridine scaffold as a valuable platform for the identification of selective PI3K inhibitors
Galli, Ubaldina; et al, Molecules, 2015, 20(9), 17275-17287

Production Method 2

Reaction Conditions
1.1 Reagents: 1,1′-Carbonyldiimidazole Solvents: Tetrahydrofuran ;  1.5 h, rt
1.2 Reagents: Magnesium chloride ;  overnight, rt
1.3 Reagents: Hydrochloric acid Solvents: Water ;  neutralized
Reference
Structure-Based Design of Novel Class II c-Met Inhibitors: 2. SAR and Kinase Selectivity Profiles of the Pyrazolone Series
Liu, Longbin; et al, Journal of Medicinal Chemistry, 2012, 55(5), 1868-1897

Production Method 3

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: Tetrahydrofuran ;  10 min, rt; 5 h, 75 °C
Reference
Palladium catalyzed cyclizations of oxime esters with 1,1-disubstituted alkenes: synthesis of α,α-disubstituted dihydropyrroles and studies towards an asymmetric protocol
Faulkner, Adele; et al, Chemical Communications (Cambridge, 2013, 49(15), 1521-1523

Production Method 4

Reaction Conditions
1.1 Catalysts: Lithium perchlorate Solvents: Toluene ;  6 h, reflux
1.2 Reagents: Triethylamine ,  Dodecylbenzenesulfonyl azide Solvents: Toluene ;  16 h, rt
Reference
The preparation of polymer bound β-ketoesters and their conversion into an array of oxazoles
Clapham, Bruce; et al, Tetrahedron Letters, 2002, 43(31), 5407-5410

Methyl 3-oxo-3-(pyridin-4-yl)propanoate Raw materials

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Methyl 3-oxo-3-(pyridin-4-yl)propanoate Related Literature

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