Cas no 857035-29-1 (Ethyl 2-chloro-1H-benzodimidazole-6-carboxylate)

Ethyl 2-chloro-1H-benzodimidazole-6-carboxylate structure
857035-29-1 structure
Product Name:Ethyl 2-chloro-1H-benzodimidazole-6-carboxylate
CAS No:857035-29-1
MF:C10H9ClN2O2
MW:224.643661260605
MDL:MFCD12827540
CID:717654
PubChem ID:24799637
Update Time:2024-10-26

Ethyl 2-chloro-1H-benzodimidazole-6-carboxylate Chemical and Physical Properties

Names and Identifiers

    • 1H-Benzimidazole-6-carboxylicacid, 2-chloro-, ethyl ester
    • Ethyl 2-chloro-1H-benzo[d]imidazole-6-carboxylate
    • 2-chloro-1H-Benzimidazole-6-carboxylic acid ethyl ester
    • 2-CHLORO-3H- BENZIMIDAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
    • ethyl 2-chloro-3H-benzimidazole-5-carboxylate
    • 2-CHLORO-3H-BENZIMIDAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
    • Ethyl 2-chloro-1H-benzo[d]imidazole-5-carboxylate
    • AK158189
    • Ethyl 2-chloro-1H-benzimidazole-6-carboxylate
    • 2-chloro-3H-benzoimidazole-5-carboxylic acid ethyl ester
    • MB12034
    • AX8072755
    • 2-CHLORO-3H- BENZIMIDAZOLE-5-CARBOXYLIC A
    • 1H-Benzimidazole-5-carboxylic acid, 2-chloro-, ethyl ester (9CI)
    • Ethyl 2-chloro-1H-benzimidazole-6-carboxylate (ACI)
    • DB-076401
    • SY116217
    • ethyl 2-chloro-1H-1,3-benzodiazole-5-carboxylate
    • ETHYL2-CHLORO-1H-BENZO[D]IMIDAZOLE-6-CARBOXYLATE
    • SCHEMBL8284384
    • Ethyl 2-Chlorobenzimidazole-6-carboxylate
    • 857035-29-1
    • CS-13188
    • AKOS024262384
    • CS-0006029
    • DTXSID70647345
    • MFCD12827540
    • Ethyl 2-chloro-1H-benzodimidazole-6-carboxylate
    • MDL： MFCD12827540
    • Inchi： 1S/C10H9ClN2O2/c1-2-15-9(14)6-3-4-7-8(5-6)13-10(11)12-7/h3-5H,2H2,1H3,(H,12,13)
    • InChI Key： LVIQNMQUZOMYAX-UHFFFAOYSA-N
    • SMILES： O=C(C1C=C2C(N=C(N2)Cl)=CC=1)OCC

Computed Properties

  • Exact Mass: 224.0352552g/mol
  • Monoisotopic Mass: 224.0352552g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 250
  • 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
  • Topological Polar Surface Area: 55
  • XLogP3: 2.7

Experimental Properties

  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 401.4±37.0°C at 760 mmHg
  • Flash Point: 196.5±26.5 °C
  • Vapor Pressure: 0.0±0.9 mmHg at 25°C

Ethyl 2-chloro-1H-benzodimidazole-6-carboxylate Security Information

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Ethyl 2-chloro-1H-benzodimidazole-6-carboxylate Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Xylene ;  12 h, reflux
2.1 Reagents: Phosphorus oxychloride ;  100 °C
2.2 Reagents: Hydrochloric acid Solvents: Water ;  6 h, 120 °C
Reference
Selection of a Respiratory Syncytial Virus Fusion Inhibitor Clinical Candidate. 2. Discovery of a Morpholinopropylaminobenzimidazole Derivative (TMC353121)
Bonfanti, Jean-Francois; et al, Journal of Medicinal Chemistry, 2008, 51(4), 875-896

Production Method 2

Reaction Conditions
1.1 Reagents: Phosphorus oxychloride ;  100 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ;  6 h, 120 °C
Reference
Selection of a Respiratory Syncytial Virus Fusion Inhibitor Clinical Candidate. 2. Discovery of a Morpholinopropylaminobenzimidazole Derivative (TMC353121)
Bonfanti, Jean-Francois; et al, Journal of Medicinal Chemistry, 2008, 51(4), 875-896

Ethyl 2-chloro-1H-benzodimidazole-6-carboxylate Raw materials

Ethyl 2-chloro-1H-benzodimidazole-6-carboxylate Preparation Products

Ethyl 2-chloro-1H-benzodimidazole-6-carboxylate Related Literature

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