Cas no 87815-77-8 (Ethyl 4-(cyclohexylamino)-3-nitrobenzoate)

Ethyl 4-(cyclohexylamino)-3-nitrobenzoate structure
87815-77-8 structure
Product Name:Ethyl 4-(cyclohexylamino)-3-nitrobenzoate
CAS No:87815-77-8
MF:C15H20N2O4
MW:292.330304145813
CID:652132
PubChem ID:5298559
Update Time:2024-10-26

Ethyl 4-(cyclohexylamino)-3-nitrobenzoate Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid, 4-(cyclohexylamino)-3-nitro-, ethyl ester
    • ethyl 4-(cyclohexylamino)-3-nitrobenzoate
    • 4-cyclohexylamino-3-nitro-benzoic acid ethyl ester
    • ethyl 4-cyclohexylamino-3-nitrobenzoate
    • 4-Cyclohexylamino-3-nitrobenzoic acid ethyl ester
    • 4-(cyclohexylamino)-3-nitro-benzoic acid ethyl ester
    • CHEMBL3633557
    • DTXSID30415406
    • PALYDABJRIWMKF-UHFFFAOYSA-N
    • MFCD06016735
    • SB82134
    • 87815-77-8
    • DB-319438
    • AS-42393
    • STK664731
    • 4-Cyclohexylamino-3-nitrobenzoic acid, ethyl ester
    • ALBB-024144
    • AKOS003395331
    • ethyl4-(cyclohexylamino)-3-nitrobenzoate
    • SCHEMBL2027705
    • 4-Cylcohexylamino-3-nitrobenzoic acid ehtyl ester
    • Ethyl 4-(cyclohexylamino)-3-nitrobenzoate
    • MDL: MFCD06016735
    • Inchi: 1S/C15H20N2O4/c1-2-21-15(18)11-8-9-13(14(10-11)17(19)20)16-12-6-4-3-5-7-12/h8-10,12,16H,2-7H2,1H3
    • InChI Key: PALYDABJRIWMKF-UHFFFAOYSA-N
    • SMILES: O=C(C1C=C([N+](=O)[O-])C(NC2CCCCC2)=CC=1)OCC

Computed Properties

  • Exact Mass: 292.14200
  • Monoisotopic Mass: 292.14230712g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 6
  • Complexity: 363
  • 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: 4.3
  • Topological Polar Surface Area: 84.2?2

Experimental Properties

  • PSA: 84.15000
  • LogP: 4.11230

Ethyl 4-(cyclohexylamino)-3-nitrobenzoate Customs Data

  • HS CODE:2922499990
  • Customs Data:

    China Customs Code:

    2922499990

    Overview:

    2922499990 Other amino acids and their esters and their salts(Except those containing more than one oxygen-containing group). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods) MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, The color of ethanolamine and its salt should be reported, The package of ethanolamine and its salt shall be declared

    Regulatory conditions:

    A.Customs clearance form for Inbound Goods
    B.Customs clearance form for outbound goods

    Inspection and quarantine category:

    P.Imported animals and plants\Quarantine of animal and plant products
    Q.Outbound animals and plants\Quarantine of animal and plant products
    R.Sanitary supervision and inspection of imported food
    S.Sanitary supervision and inspection of exported food
    M.Import commodity inspection
    N.Export commodity inspection

    Summary:

    HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%

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Ethyl 4-(cyclohexylamino)-3-nitrobenzoate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: N-Methyl-2-pyrrolidone ;  1.5 h, 90 °C
1.2 Reagents: Water
Reference
Development of safe one-pot synthesis of N-1- and C-2-substituted benzimidazole via reductive cyclization of o-nitroarylamine using Na2S2O4
Oda, Shinichi; et al, Organic Process Research & Development, 2012, 16(1), 96-101

Production Method 2

Reaction Conditions
1.1 Reagents: Potassium carbonate Solvents: Dimethyl sulfoxide ;  overnight, rt
Reference
Benzimidazole inhibitors of hepatitis C virus NS5B polymerase: Identification of 2-[(4-diarylmethoxy)phenyl]-benzimidazole
Ishida, Tomio; et al, Bioorganic & Medicinal Chemistry Letters, 2006, 16(7), 1859-1863

Production Method 3

Reaction Conditions
1.1 Catalysts: Sulfuric acid ;  8 h, 70 °C
2.1 Catalysts: Triethylamine Solvents: Tetrahydrofuran ;  30 min, rt; 24 h, rt
Reference
Synthesis and biological evaluation of some novel hydrazones carrying benzimidazole and pyrene/vanillin moiety
Gebretekle, Desta; et al, Journal of Applicable Chemistry (Lumami, 2021, 10(1), 12-21

Production Method 4

Reaction Conditions
1.1 Catalysts: Sulfuric acid Solvents: Ethanol ;  reflux
2.1 Reagents: Triethylamine Solvents: Tetrahydrofuran ;  24 h, rt
2.2 Reagents: Water ;  2 h, cooled
Reference
Design and synthesis of amino acid derivatives of substituted benzimidazoles and pyrazoles as selective Sirt1 inhibitors
Purushotham, Nikil; et al, ChemRxiv, 2020, 1, 1-59

Ethyl 4-(cyclohexylamino)-3-nitrobenzoate Raw materials

Ethyl 4-(cyclohexylamino)-3-nitrobenzoate Preparation Products

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