Cilazapril Monohydrate - ≥99% , CAS No.92077-78-6

CAS: 92077-78-6 Cat. No.: C129249 Summenformel: C₂₂H₃₁N₃O₅.H₂O Molekulargewicht: 435.51 EG-Nummer: 620-542-7

GRADE & PURITY ≥99%

Synonyms

(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid--water (1/1) | Initiss | Cilazapril [USAN:INN:BAN:JAN] | CILAZAPRIL MONOHYDRATE [MI] | SCHEMBL24961 | (4S,7S)-7-[[(2S)-1-ethoxy-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

(1S,9S)-9-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid--water (1/1) | Initiss | Cilazapril [USAN:INN:BAN:JAN] | CILAZAPRIL MONOHYDRATE [MI] | SCHEMBL24961 | (4S,7S)-7-[[(2S)-1-ethoxy-

Spezifikationen & Reinheit

≥99%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C(CCC1=CC=CC=C1)NC2CCCN3CCCC(N3C2=O)C(=O)O.O
• IUPAC Name: (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
• InChIKey: JQRZBPFGBRIWSN-YOTVLOEGSA-N
• INCHI: 1S/C22H31N3O5.H2O/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26;/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28);1H2/t17-,18-,19-;/m0./s1
• Isomere SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O.O
• Molekulargewicht: 435.51
• Reaxy-Rn: 53493285
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=53493285&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Peptides
          • Ebene6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Alpha amino acid esters 1,2-diazepanes Fatty acid esters Aralkylamines Pyridazines and derivatives Dicarboxylic acids and derivatives Diazinanes Benzene and substituted derivatives Amino acids Carboxylic acid hydrazides Carboxylic acid esters Dialkylamines Azacyclic compounds Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Alpha-amino acid ester - Alpha-amino acid or derivatives - 1,2-diazepane - Fatty acid ester - Diazepane - Aralkylamine - Dicarboxylic acid or derivatives - 1,2-diazinane - Pyridazine - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Carboxylic acid hydrazide - Amino acid - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO 87 mg/mL Water <1 mg/mL Ethanol 87 mg/mL
• Molekulargewicht: 435.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 435.237 Da
• Monoisotopic Mass: 435.237 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 608.000
• 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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