Chloropretadalafil - ≥98% , CAS No.171489-59-1

CAS: 171489-59-1 Cat. No.: C344303 Fórmula: C₂₂H₁₉ClN₂O₅ Peso molecular: 426.85 Número EC: 689-794-3

GRADE & PURITY ≥98%

Synonyms

(1S,3S)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylate | (1r,3r)-methyl1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylate | 2,5-dimethoxy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

Chloropretadalafil is an intermediate in the production of Tadalafil and respective derivatives.

Specifications

Sinónimos

(1S,3S)-methyl 1-(benzo[d][1,3]dioxol-5-yl)-2-(2-chloroacetyl)-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylate | (1r,3r)-methyl1,2,3,4-tetrahydro-2-chloroacetyl-1-(3,4-methylenedioxyphenyl)-9h-pyrido[3,4-b]indole-3-carboxylate | 2,5-dimethoxy

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

508810391

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508810391

Sonrisas canónicas

COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25

IUPAC Name

methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

InChIKey

JUKHNCNDFOAFLT-IIBYNOLFSA-N

INCHI

1S/C22H19ClN2O5/c1-28-22(27)16-9-14-13-4-2-3-5-15(13)24-20(14)21(25(16)19(26)10-23)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,21,24H,9-11H2,1H3/t16-,21-/m1/s1

Isómeros SMILES

COC(=O)[C@H]1CC2=C([C@H](N1C(=O)CCl)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25

Peso molecular

426.85

Reaxy-Rn

14203510

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14203510&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Alpha amino acid esters Beta carbolines 3-alkylindoles Benzodioxoles Benzenoids Tertiary carboxylic acid amides Pyrroles Chloroacetamides Heteroaromatic compounds Methyl esters Acetals Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Alkyl chlorides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Pyridoindole - Alpha-amino acid ester - Beta-carboline - 3-alkylindole - Alpha-amino acid or derivatives - Indole or derivatives - Indole - Benzodioxole - Benzenoid - Pyrrole - Heteroaromatic compound - Methyl ester - Tertiary carboxylic acid amide - Chloroacetamide - Carboxamide group - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol, chloroform, DMSO, and ethyl acetate.
• Sensibilidad: heat & air sensitive
• Punto de ebullición (°C): ~627.5° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 232-233° C
• Peso molecular: 426.800 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 426.098 Da
• Monoisotopic Mass: 426.098 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 678.000
• 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