XL 413 hydrochloride - ≥98% , CAS No.1169562-71-3

CAS: 1169562-71-3 Cat. No.: X287123 Peso molecular: 326.18 Número EC: 110-177-7 PubChem CID: 135564631

GRADE & PURITY ≥98%

Synonyms

1169562-71-3 | XL413 hydrochloride | AKOS025147371 | Xl413 HCl | DISODIUM CROMOLYN [INCI] | MFCD28023577 | BMS-863233 (XL-413) | 8-Chloro-2-(2S)-2-pyrrolidinylbenzofuro[3,2-d]pyrimidin-4(3H)-one hydrochloride | AS-56982 | J-690040 | UNII-JG305JRH1Z | (17a

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

1169562-71-3 | XL413 hydrochloride | AKOS025147371 | Xl413 HCl | DISODIUM CROMOLYN [INCI] | MFCD28023577 | BMS-863233 (XL-413) | 8-Chloro-2-(2S)-2-pyrrolidinylbenzofuro[3, 2-d]pyrimidin-4(3H)-one hydrochloride | AS-56982 | J-690040 | UNII-JG305JRH1Z | (17a

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

XL413 is a selective inhibitor of the serine-threonine kinase CDC7 (cell division cycle 7 homolog), a regulator of cell cycle checkpoint control that has been implicated in protecting tumor cells from apoptotic cell death during replication stress. XL413

Condiciones de almacenamiento de almacenamiento

Store at -20°C

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: 504773385
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773385
• Sonrisas canónicas: C1CC(NC1)C2=NC3=C(C(=O)N2)OC4=C3C=C(C=C4)Cl.Cl
• IUPAC Name: 8-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
• InChIKey: UNDKJUKLBNARIZ-FVGYRXGTSA-N
• INCHI: 1S/C14H12ClN3O2.ClH/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9;/h3-4,6,9,16H,1-2,5H2,(H,17,18,19);1H/t9-;/m0./s1
• Isómeros SMILES: C1C[C@H](NC1)C2=NC3=C(C(=O)N2)OC4=C3C=C(C=C4)Cl.Cl
• PubChem CID: 135564631
• Peso molecular: 326.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Pyrimidones Aralkylamines Aryl chlorides Benzenoids Vinylogous amides Pyrrolidines Furans Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkylamines Organooxygen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Pyrimidone - Aralkylamine - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Furan - Heteroaromatic compound - Pyrrolidine - Vinylogous amide - Secondary amine - Secondary aliphatic amine - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxide - Organic oxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: Solvent:water, Max Conc. mg/mL: 6.52, Max Conc. mM: 20
• Peso molecular: 326.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 325.038 Da
• Monoisotopic Mass: 325.038 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 456.000
• 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: 2

XLogP3