Cas no 85386-14-7 (Ethyl 2-phenylpyrimidine-5-carboxylate)

Ethyl 2-phenylpyrimidine-5-carboxylate structure
85386-14-7 structure
Product Name:Ethyl 2-phenylpyrimidine-5-carboxylate
CAS No:85386-14-7
MF:C13H12N2O2
MW:228.246582984924
MDL:MFCD09863207
CID:839338
PubChem ID:10489528
Update Time:2024-10-26

Ethyl 2-phenylpyrimidine-5-carboxylate Chemical and Physical Properties

Names and Identifiers

    • ethyl 2-phenylpyrimidine-5-carboxylate
    • 5-Pyrimidinecarboxylic acid, 2-phenyl-, ethyl ester
    • 5-Carbethoxy-2-phenylpyrimidine
    • ethyl2-phenylpyrimidine-5-carboxylate
    • 2-phenyl-5-carbethoxypyrimidine
    • ADXNMWBLJLAMNG-UHFFFAOYSA-N
    • 3246AC
    • HP21888
    • AM20041245
    • ST24030533
    • 2-Phenylpyrimidine-5-carboxylic acid ethyl ester
    • Ethyl 2-phenyl-5-pyrimidinecarboxylate (ACI)
    • DTXSID70440772
    • AKOS005146381
    • J-520789
    • ME-0702
    • SB60663
    • 85386-14-7
    • DB-026563
    • MFCD09863207
    • CS-0151704
    • SCHEMBL8546622
    • Ethyl 2-phenylpyrimidine-5-carboxylate
    • MDL: MFCD09863207
    • Inchi: 1S/C13H12N2O2/c1-2-17-13(16)11-8-14-12(15-9-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
    • InChI Key: ADXNMWBLJLAMNG-UHFFFAOYSA-N
    • SMILES: O=C(C1C=NC(C2C=CC=CC=2)=NC=1)OCC

Computed Properties

  • Exact Mass: 228.09000
  • Monoisotopic Mass: 228.089877630g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 4
  • Complexity: 244
  • 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: 2.1
  • Topological Polar Surface Area: 52.1

Experimental Properties

  • Density: 1.167
  • PSA: 52.08000
  • LogP: 2.32030

Ethyl 2-phenylpyrimidine-5-carboxylate Security Information

  • HazardClass:IRRITANT

Ethyl 2-phenylpyrimidine-5-carboxylate Customs Data

  • HS CODE:2933599090
  • Customs Data:

    China Customs Code:

    2933599090

    Overview:

    2933599090. Other compounds with pyrimidine ring in structure(Including other compounds with piperazine ring on the 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:

    2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Ethyl 2-phenylpyrimidine-5-carboxylate Pricemore >>

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Ethyl 2-phenylpyrimidine-5-carboxylate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Ethanol
Reference
Synthesis of 2,5'-bipyrimidines from substituted 5-cyanopyrimidines
Mamaev, V. P.; et al, Khimiya Geterotsiklicheskikh Soedinenii, 1988, (3), 371-5

Production Method 2

Reaction Conditions
1.1 Reagents: Sodium ethoxide Solvents: Ethanol
Reference
Reaction of 2-dimethylaminomethylene-1,3-diones with dinucleophiles. VIII. Synthesis of ethyl and methyl 2,4-disubstituted 5-pyrimidinecarboxylates
Schenone, Pietro; et al, Journal of Heterocyclic Chemistry, 1990, 27(2), 295-305

Production Method 3

Reaction Conditions
1.1 Reagents: Zinc Solvents: Tetrahydrofuran ;  1 h, 60 °C
1.2 Reagents: Acetic acid ;  23 h, 60 °C
Reference
Characterization of amide bond conformers for a novel heterocyclic template of N-acylhydrazone derivatives
Basilio Lopes, Alexandra; et al, Molecules, 2013, 18(10), 11683-11704

Production Method 4

Reaction Conditions
1.1 Reagents: Phosphorus oxychloride Solvents: Dimethylformamide
2.1 Reagents: Sodium Solvents: Ethanol ;  1 h, reflux
Reference
Inhibitors of NF-κB and AP-1 Gene Expression: SAR Studies on the Pyrimidine Portion of 2-Chloro-4-trifluoromethylpyrimidine-5-[N-(3',5'-bis(trifluoromethyl)phenyl)carboxamide]
Palanki, Moorthy S. S.; et al, Journal of Medicinal Chemistry, 2000, 43(21), 3995-4004

Production Method 5

Reaction Conditions
1.1 Reagents: Permanganic acid (HMnO4), potassium salt (1:1) Solvents: Water
2.1 Reagents: Hydrochloric acid Solvents: Ethanol
Reference
Synthesis of 2,5'-bipyrimidines from substituted 5-cyanopyrimidines
Mamaev, V. P.; et al, Khimiya Geterotsiklicheskikh Soedinenii, 1988, (3), 371-5

Production Method 6

Reaction Conditions
1.1 Reagents: Sodium methoxide Solvents: Methanol
2.1 Solvents: Phosphorus oxychloride
3.1 Reagents: Hydrochloric acid Solvents: Ethanol
Reference
Synthesis of 2,5'-bipyrimidines from substituted 5-cyanopyrimidines
Mamaev, V. P.; et al, Khimiya Geterotsiklicheskikh Soedinenii, 1988, (3), 371-5

Production Method 7

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Ethanol
Reference
Synthesis of 2,5'-bipyrimidines from substituted 5-cyanopyrimidines
Mamaev, V. P.; et al, Khimiya Geterotsiklicheskikh Soedinenii, 1988, (3), 371-5

Production Method 8

Reaction Conditions
1.1 Reagents: Sodium Solvents: Ethanol ;  1 h, reflux
Reference
Inhibitors of NF-κB and AP-1 Gene Expression: SAR Studies on the Pyrimidine Portion of 2-Chloro-4-trifluoromethylpyrimidine-5-[N-(3',5'-bis(trifluoromethyl)phenyl)carboxamide]
Palanki, Moorthy S. S.; et al, Journal of Medicinal Chemistry, 2000, 43(21), 3995-4004

Production Method 9

Reaction Conditions
1.1 Reagents: Phosphorus oxychloride ;  1 h, 100 °C
1.2 Reagents: Zinc Solvents: Tetrahydrofuran ;  1 h, 60 °C
1.3 Reagents: Acetic acid ;  23 h, 60 °C
Reference
Characterization of amide bond conformers for a novel heterocyclic template of N-acylhydrazone derivatives
Basilio Lopes, Alexandra; et al, Molecules, 2013, 18(10), 11683-11704

Production Method 10

Reaction Conditions
1.1 Reagents: Potassium carbonate Solvents: Dimethylformamide ;  rt; 4 h, 100 °C
Reference
Design, synthesis and evaluation of aromatic heterocyclic derivatives as potent antifungal agents
Zhao, Shizhen; et al, European Journal of Medicinal Chemistry, 2017, 137, 96-107

Production Method 11

Reaction Conditions
Reference
Product class 12: pyrimidines
von Angerer, S., Science of Synthesis, 2004, 16, 379-572

Production Method 12

Reaction Conditions
Reference
Product class 12: pyrimidines
von Angerer, S., Science of Synthesis, 2004, 16, 379-572

Production Method 13

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: Tetrahydrofuran ;  < 0 °C; 24 h, rt
1.2 Solvents: Water ;  rt
2.1 Reagents: Potassium carbonate Solvents: Dimethylformamide ;  rt; 4 h, 100 °C
Reference
Design, synthesis and evaluation of aromatic heterocyclic derivatives as potent antifungal agents
Zhao, Shizhen; et al, European Journal of Medicinal Chemistry, 2017, 137, 96-107

Production Method 14

Reaction Conditions
1.1 Solvents: Phosphorus oxychloride
2.1 Reagents: Hydrochloric acid Solvents: Ethanol
Reference
Synthesis of 2,5'-bipyrimidines from substituted 5-cyanopyrimidines
Mamaev, V. P.; et al, Khimiya Geterotsiklicheskikh Soedinenii, 1988, (3), 371-5

Production Method 15

Reaction Conditions
1.1 Reagents: Sodium Solvents: Ethanol ;  9 h, rt
2.1 Reagents: Phosphorus oxychloride ;  1 h, 100 °C
2.2 Reagents: Zinc Solvents: Tetrahydrofuran ;  1 h, 60 °C
2.3 Reagents: Acetic acid ;  23 h, 60 °C
Reference
Characterization of amide bond conformers for a novel heterocyclic template of N-acylhydrazone derivatives
Basilio Lopes, Alexandra; et al, Molecules, 2013, 18(10), 11683-11704

Ethyl 2-phenylpyrimidine-5-carboxylate Raw materials

Ethyl 2-phenylpyrimidine-5-carboxylate Preparation Products

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