Ensartinib - ≥99% , CAS No.1370651-20-9

CAS: 1370651-20-9 Cat. No.: E1354774 Formula: C₂₆H₂₇Cl₂FN₆O₃ Molecular Weight: 561.4 EC Number: 855-901-9 PubChem CID: 56960363

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: CC1CN(CC(N1)C)C(=O)C2=CC=C(C=C2)NC(=O)C3=NN=C(C(=C3)OC(C)C4=C(C=CC(=C4Cl)F)Cl)N
• IUPAC Name: 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
• InChIKey: GLYMPHUVMRFTFV-QLFBSQMISA-N
• INCHI: 1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1
• Isomeric SMILES: C[C@@H]1CN(C[C@@H](N1)C)C(=O)C2=CC=C(C=C2)NC(=O)C3=NN=C(C(=C3)O[C@H](C)C4=C(C=CC(=C4Cl)F)Cl)N
• Alternate CAS: 1370651-20-9
• PubChem CID: 56960363
• MeSH Entry Terms: 6-amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-(4-methylpiperazine-1-carbonyl)phenyl)pyridazine-3-carboxamide;ensartinib;X-396
• Molecular Weight: 561.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Benzamides 2-heteroaryl carboxamides Benzoyl derivatives Dichlorobenzenes Alkyl aryl ethers Aminopyridazines Fluorobenzenes Aryl chlorides Aryl fluorides Piperazines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Tertiary amines Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Organochlorides Organofluorides Primary amines Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Benzoic acid or derivatives - Benzamide - 1,3-dichlorobenzene - Benzoyl - 2-heteroaryl carboxamide - Alkyl aryl ether - Fluorobenzene - Chlorobenzene - Halobenzene - Aminopyridazine - Aryl halide - Imidolactam - Piperazine - 1,4-diazinane - Pyridazine - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Ether - Organohalogen compound - Amine - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organooxygen compound - Organic oxygen compound - Primary amine - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

• Molecular Weight: 561.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 560.151 Da
• Monoisotopic Mass: 560.151 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 812.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Frequently Asked Questions

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

The CAS Number is 1370651-20-9, the molecular formula is C26H27Cl2FN6O3, and the molecular weight is 561.4 g/mol. InChIKey GLYMPHUVMRFTFV-QLFBSQMISA-N.

What is the purity of this product?

This product is supplied at ≥99% 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 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.