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

CAS: 629652-72-8 Cat. No.: E648917 分子式: C₂₂H₁₉N₃O₄ 分子量: 389.40 EC番号: 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

概要

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

同義語

(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

仕様と純度

≥98%

生化学的・生理学的メカニズム

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.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: CN1CC(=O)N2[C@H](C1=O)CC3=C([C@@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
• 代替CAS番号: 629652-72-8
• PubChem CID: 9908373
• 分子量: 389.40

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 250 mg/mL (642.01 mM; Need ultrasonic)
• 分子量: 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

よくある質問

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.