Exatecan Intermediate 1 - ≥99% , CAS No.110351-94-5

CAS: 110351-94-5 Cat. No.: E646870 Molecular Weight: 263.25 EC Number: 828-521-6

GRADE & PURITY ≥99%

Synonyms

1H-Pyrano[3,4-f]indolizine-3,6,10(4H)-trione,4-ethyl-7,8-dihydro-4-hydroxy-,(4S)- | (4S)-4-Ethyl-7,8-dihydro-4-hydroxy-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione | MFCD09833229 | DS-14808 | (4S)-4-ETHYL-4-HYDROXY-1H,3H,4H,6H,7H,8H,10H-PYRANO[3,4-F]INDOL

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Exatecan Intermediate 1 (compound 6) is an intermediate of Exatecan (HY-13631). Exatecan is a DNA topoisomerase I inhibitor with anticancer effects.

Specifications

Synonyms

1H-Pyrano[3, 4-f]indolizine-3, 6, 10(4H)-trione, 4-ethyl-7, 8-dihydro-4-hydroxy-, (4S)- | (4S)-4-Ethyl-7, 8-dihydro-4-hydroxy-1H-pyrano[3, 4-f]indolizine-3, 6, 10(4H)-trione | MFCD09833229 | DS-14808 | (4S)-4-ETHYL-4-HYDROXY-1H, 3H, 4H, 6H, 7H, 8H, 10H-PYRANO[3, 4-F]INDOL

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCC1(C2=C(COC1=O)C(=O)N3CCC(=O)C3=C2)O
• IUPAC Name: (4S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10-trione
• InChIKey: IGKWOGMVAOYVSJ-ZDUSSCGKSA-N
• INCHI: 1S/C13H13NO5/c1-2-13(18)8-5-9-10(15)3-4-14(9)11(16)7(8)6-19-12(13)17/h5,18H,2-4,6H2,1H3/t13-/m0/s1
• Isomeric SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CCC(=O)C3=C2)O
• Molecular Weight: 263.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyranopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyranopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranopyridines
• Alternative Parents: Aryl alkyl ketones Pyridinones Tertiary alcohols Heteroaromatic compounds Lactones Lactams Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyranopyridine - Aryl ketone - Aryl alkyl ketone - Pyridinone - Pyridine - Tertiary alcohol - Heteroaromatic compound - Carboxylic acid ester - Ketone - Lactam - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranopyridines. These are polycyclic aromatic compounds containing a pyran ring fused to a pyridine ring.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 25 mg/mL (94.97 mM; Need ultrasonic)
• Sensitivity: Moisture sensitive
• Molecular Weight: 263.250 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 263.079 Da
• Monoisotopic Mass: 263.079 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 574.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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