ent-Tadalafil - ≥98% , CAS No.629652-72-8

CAS: 629652-72-8 Cat. No.: E648917 Formule: C₂₂H₁₉N₃O₄ Poids moléculaire: 389.40 Numéro CE: 881-382-3 PubChem CID: 9908373

GRADE & PURITY ≥98%

Synonyms

(5S,6S)-6-Benzo[1,3]dioxol-5-yl-2-methyl-2,3,6,7,12,12a-hexahydro-pyrazino[1'',2'':1,6]pyrido[3,4-b]indole-1,4-dione | Tadalafil, (6S ,12aS)- | SCHEMBL7440401 | TADALAFIL IMPURITY B [EP IMPURITY] | (-)-TRANS-TADALAFIL | Tadalafil 6S ,12as enantiomer | (2S

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

ent-Tadalafil (ent-IC-351), compound (6S,12aS), is a inactive cis-enantiomer of compound (6R,12aS). compound (6R,12aS) is a potent PDE5 inhibitor with an IC 50 of 0.090 μM, while ent-Tadalafil is inactive at concentrations up to 10 µM

Form:Solid

IC50& Target:PDE5 10 μM (IC 50 )

Specifications

Synonymes

(5S,6S)-6-Benzo[1,3]dioxol-5-yl-2-methyl-2,3,6,7,12,12a-hexahydro-pyrazino[1'',2'':1,6]pyrido[3,4-b]indole-1,4-dione | Tadalafil, (6S ,12aS)- | SCHEMBL7440401 | TADALAFIL IMPURITY B [EP IMPURITY] | (-)-TRANS-TADALAFIL | Tadalafil 6S ,12as enantiomer | (2S

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

ent-Tadalafil (ent-IC-351), compound (6S,12aS), is a inactive cis-enantiomer of compound (6R,12aS). compound (6R,12aS) is a potent PDE5 inhibitor with an IC 50 of 0.090 μM, while ent-Tadalafil is inactive at concentrations up to 10 µM.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
• IUPAC Name: (2S,8S)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• InChIKey: WOXKDUGGOYFFRN-KKSFZXQISA-N
• INCHI: 1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m0/s1
• Isomères SMILES: CN1CC(=O)N2[C@H](C1=O)CC3=C([C@@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
• CAS alternatif: 629652-72-8
• PubChem CID: 9908373
• Poids moléculaire: 389.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: 3-alkylindoles Alpha amino acids and derivatives Benzodioxoles 2,5-dioxopiperazines N-methylpiperazines Benzenoids Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Lactams Oxacyclic compounds Acetals Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Alpha-amino acid or derivatives - 3-alkylindole - Benzodioxole - Indole - 2,5-dioxopiperazine - Dioxopiperazine - N-methylpiperazine - N-alkylpiperazine - Benzenoid - Piperazine - 1,4-diazinane - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Carboxamide group - Lactam - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 250 mg/mL (642.01 mM; Need ultrasonic)
• Poids moléculaire: 389.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 389.138 Da
• Monoisotopic Mass: 389.138 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 702.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 1

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 629652-72-8, the molecular formula is C22H19N3O4, and the molecular weight is 389.40 g/mol. InChIKey WOXKDUGGOYFFRN-KKSFZXQISA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.