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

CAS: 92077-78-6 Cat. No.: C129249 분자식: C₂₂H₃₁N₃O₅.H₂O 분자량: 435.51 EC 번호: 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

동의어

(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-

사양 및 순도

≥99%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

정식 스마일

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

이성체 SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O.O

분자량

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
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: DMSO 87 mg/mL Water <1 mg/mL Ethanol 87 mg/mL
• 분자량: 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

XLogP3