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Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate | CAS No. 429658-95-7

Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate

Basic Information

Chemical_Structure_Of
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CAS Number

429658-95-7

Molecular Formula

C27H29N7O3

Molecular Weight

499.58 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Esters
Basic Chemical Raw Materials Organic Chemicals Ethers
Basic Chemical Raw Materials Organic Chemicals Amines
Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds
Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates
Fine Chemicals Dyes and Pigments Organic Dyes
Fine Chemicals Surfactants Anionic Surfactants
Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

774.5°C at 760 mmHg

SMILES

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O=C(OCC)CCN(C1=NC=CC=C1)C(C2=CC=C3N(C)C(CNC4=CC=C(C(N)=N)C=C4)=NC3=C2)=O

InChI

InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)

InChIKey

BGLLICFSSKPUMR-UHFFFAOYSA-N

LogP

3.4644700000000013

Topological Polar Surface Area

139.22 Ų

Hydrogen Bond Donor/Acceptor

4 / 10

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H320 Causes eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
  • 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N -(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)prop anoate hydrochloride
  • Alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester
  • Dabigatran (ethyl ester)
  • DABIGATRAN ETHYL ACOH SALT
  • Dabigatran Ethyl Ester
  • Ethyl3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
  • N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-
  • N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-beta-alanine ethyl ester
  • 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIONIC ACID ETHYL ESTER
  • AC1L9K40
  • C24
  • CHEBI:41302
  • CHEMBL1231568
  • CTK8B6269
  • SureCN3027080

MDL Number

MFCD16294325

FAQ

What is Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate (CAS: 429658-95-7)?
Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate (CAS: 429658-95-7) is a complex organic compound containing a benzimidazole ring and a beta-alanine moiety. It is typically used in pharmaceutical research as an inhibitor of specific enzymes. The compound is known for its structural complexity and potential bioactivity.

What are the main uses of Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate (CAS: 429658-95-7)?
Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate (CAS: 429658-95-7) is primarily used in pharmaceutical research for its potential as an inhibitor of certain enzymes, particularly those involved in metabolic pathways. It may also find applications in drug development and biochemical studies due to its unique molecular structure.

Is Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate (CAS: 429658-95-7) safe?
Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate (CAS: 429658-95-7) is generally considered safe when handled properly in controlled laboratory settings. However, as with many chemical compounds, it requires appropriate safety precautions, including the use of personal protective equipment (PPE) and proper ventilation. Safety data sheets (SDS) should be consulted for detailed handling guidelines.

How should Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate (CAS: 429658-95-7) be stored?
Ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alaninate (CAS: 429658-95-7) should be stored in a cool, dry, and dark place, away from moisture and light. It is recommended to keep it in a sealed container at a temperature below 25°C. Avoid exposure to air and maintain proper storage conditions to ensure chemical stability and safety.

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