Exatecan Intermediate 2 - ≥99% , CAS No.182182-31-6

CAS: 182182-31-6 Cat. No.: E649051 Molecular Weight: 250.27 PubChem CID: 10220585

GRADE & PURITY ≥99%

Synonyms

Acetamide, N-(8-amino-6-fluoro-1,2,3,4-tetrahydro-5-methyl-1-oxo-2-naphthalenyl)- | AS-73855 | MFCD18827384 | N-(8-Amino-6-fluoro-5-methyl-1-oxo-1,2,3,4-tetrahydro-naphthalen-2-yl)-acetamide | N-(8-Amino-6-fluoro-5-methyl-1-oxo-1,2,3,4-tetrahydronaphthale

Storage

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

Shipped In

Wet ice

Overview

Exatecan Intermediate 2 (compound B) is an intermediate of Exatecan (DX-8951, HY-13631). Exatecan is an anticancer agent belonging to the class of camptothecin analogs. Exatecan interferes with the proliferation and division of tumor cells by interacting with DNA, thereby inhibiting tumor growth. Exatecan is primarily used for research of a variety of cancers including ovarian, lung and breast cancers.

Form:Solid

Specifications

Synonyms

Acetamide, N-(8-amino-6-fluoro-1, 2, 3, 4-tetrahydro-5-methyl-1-oxo-2-naphthalenyl)- | AS-73855 | MFCD18827384 | N-(8-Amino-6-fluoro-5-methyl-1-oxo-1, 2, 3, 4-tetrahydro-naphthalen-2-yl)-acetamide | N-(8-Amino-6-fluoro-5-methyl-1-oxo-1, 2, 3, 4-tetrahydronaphthale

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Exatecan Intermediate 2 (compound B) is an intermediate of Exatecan (DX-8951, HY-13631). Exatecan is an anticancer agent belonging to the class of camptothecin analogs. Exatecan interferes with the proliferation and division of tumor cells by interacting

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: CC1=C(C=C(C2=C1CCC(C2=O)NC(=O)C)N)F
• IUPAC Name: N-(8-amino-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetamide
• InChIKey: SEFPQWAVZCZXTK-UHFFFAOYSA-N
• INCHI: 1S/C13H15FN2O2/c1-6-8-3-4-11(16-7(2)17)13(18)12(8)10(15)5-9(6)14/h5,11H,3-4,15H2,1-2H3,(H,16,17)
• Isomeric SMILES: CC1=C(C=C(C2=C1CCC(C2=O)NC(=O)C)N)F
• Alternate CAS: 182182-31-6
• PubChem CID: 10220585
• Molecular Weight: 250.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Aryl alkyl ketones Aryl fluorides Vinylogous amides Acetamides Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Aryl ketone - Aryl alkyl ketone - Aryl fluoride - Aryl halide - Acetamide - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Carbonyl group - Organic oxygen compound - Primary amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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 : 100 mg/mL (399.57 mM; Need ultrasonic) H2O : <0.1 mg/mL (insoluble)
• Molecular Weight: 250.270 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 250.112 Da
• Monoisotopic Mass: 250.112 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 361.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1