Imidapril HCl - ≥99% , CAS No.89396-94-1

CAS: 89396-94-1 Cat. No.: I129344 Molecular Weight: 441.91 EC Number: 685-551-0

GRADE & PURITY ≥99%

Synonyms

3-((2S)-2-((1S)-N-(1-ETHOXYCARBONYL-3-PHENYLPROPYL)AMINO)-PROPIONYL)-1-METHYL-2-OXOIMIDAZOLIDINE-4-CARBOXYLIC ACID, HYDROCHLORIDE-, 4S- | 4-IMIDAZOLIDINECARBOXYLIC ACID, 3-((2S)-2-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1-METHYL-2-OXO

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-((2S)-2-((1S)-N-(1-ETHOXYCARBONYL-3-PHENYLPROPYL)AMINO)-PROPIONYL)-1-METHYL-2-OXOIMIDAZOLIDINE-4-CARBOXYLIC ACID, HYDROCHLORIDE-, 4S- | 4-IMIDAZOLIDINECARBOXYLIC ACID, 3-((2S)-2-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)-1-OXOPROPYL)-1-METHYL-2-OXO

Specifications & Purity

≥99%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C(CN(C2=O)C)C(=O)O.Cl
• IUPAC Name: (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;hydrochloride
• InChIKey: LSLQGMMMRMDXHN-GEUPQXMHSA-N
• INCHI: 1S/C20H27N3O6.ClH/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28;/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26);1H/t13-,15-,16-;/m0./s1
• Isomeric SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](CN(C2=O)C)C(=O)O.Cl
• WGK Germany: 3
• Alternate CAS: 89371-37-9
• Molecular Weight: 441.91
• Reaxy-Rn: 25795860
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25795860&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Alpha amino acid esters N-acyl-L-alpha-amino acids Alpha amino acid amides N-acyl ureas Aralkylamines Fatty acid esters Imidazolidinones Benzene and substituted derivatives Dicarboxylic acids and derivatives Dicarboximides Carboxylic acid esters Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Organic oxides Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Alpha-amino acid ester - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - Fatty acid ester - Aralkylamine - Ureide - N-acyl urea - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Fatty acyl - Imidazolidinone - Benzenoid - Dicarboximide - Imidazolidine - Amino acid or derivatives - Amino acid - Carboxylic acid ester - Urea - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Carboxylic acid - Secondary amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 88 mg/mL Water 54 mg/mL Ethanol 29 mg/mL
• Sensitivity: Moisture sensitive
• Specific Rotation[α]: -67° (C=1,MeOH)
• Melt Point(°C): 206 °C(dec.)
• Molecular Weight: 441.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 441.167 Da
• Monoisotopic Mass: 441.167 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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