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

Basic Information

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CAS Number

211914-51-1

Molecular Formula

C25H25N7O3

Molecular Weight

471.52 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Melting Point

268-272°C

SMILES

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CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)

InChIKey

YBSJFWOBGCMAKL-UHFFFAOYSA-N

LogP

2.985970000000001

Topological Polar Surface Area

150.21999999999997 Å²

Hydrogen Bond Donor/Acceptor

5 / 10

Complexity

757

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

SY030371
3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoic acid
DTXSID50175419
HSDB 8062
BIBR-953
BIBR 953
.BETA.-ALANINE, N-((2-(((4-(AMINOIMINOMETHYL)PHENYL)AMINO)METHYL)-1-METHYL-1H-BENZIMIDAZOL-5-YL)CARBONYL)-N-2-PYRIDINYL-
NCGC00346575-01
3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoic acid
DABIGATRAN [USAN]
Dabigatran [USAN:INN:BAN]
BCP06664
CHEMBL48361
DABIGATRAN (MART.)
CS-1399
UNII-I0VM4M70GC
PB38204
BDBM50112086
Dabigatran (USAN/INN)
beta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-
Z2681891234
BIBR 953,Dabigatran, Pradaxa
AM81238
DB14726
1-Methyl-2-[(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-hydroxycarbonylethyl)amide
3-[2-[[(4-Carbamimidoylphenyl)amino]methyl]-1-methyl-N-(2-pyridyl)benzimidazole-5-carboxamido]propanoic Acid
Dabigatran [INN]
AC-25299
NS00076319
AB01274802-01
DABIGATRAN [MI]

MDL Number

MFCD09837830

FAQ

What are the physical and chemical properties of N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alanine (CAS: 211914-51-1)?

The compound N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alanine is a crystalline solid with a molecular weight of approximately 567.5 g/mol. It is slightly soluble in water and ethanol. Chemically, it is stable but reactive towards nucleophiles. It can form complexes with various metal ions and is used in pharmaceutical applications.

How is N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alanine (CAS: 211914-51-1) typically synthesized?

N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alanine is synthesized through multistep procedures involving peptide coupling reactions and condensation reactions. The synthesis typically uses amino acids, carbamates, and benzimidazoles as starting materials. The process involves careful manipulation of pH and temperature to achieve high yields and selectivity.

What industries use N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alanine (CAS: 211914-51-1)?

N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alanine is primarily used in the pharmaceutical industry for drug development. It may also have applications in the polymer industry for functionalizing materials and in the sensor industry for developing chemical and biological sensors.

What precautions should be taken when handling N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alanine (CAS: 211914-51-1)?

When handling N-[(2-{[(4-Carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-beta-alanine, it is important to wear personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a fume hood to minimize inhalation risks. Spills should be cleaned up using appropriate absorbent materials, and the area should be well-ventilated. Always consult the Safety Data Sheet (SDS) for more detailed handling and safety information.