CL-243214 - ≥95% , CAS No.333785-55-0

CAS: 333785-55-0 Cat. No.: C418447 Fórmula: C₁₃H₁₀N₂O₂S Peso molecular: 258.3 Número EC: 891-697-8

GRADE & PURITY ≥95%

Synonyms

3-(Furan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Mycobacterium tuberculosis shikimate kinase inhibitors

Specifications

Sinónimos

3-(Furan-2-ylmethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

Especificaciones y pureza

≥95%

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

≥95%

Nombres e identificadores

• Pubchem Sid: 528763760
• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CO3
• IUPAC Name: 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
• InChIKey: DZUDSAYOEVFSAS-UHFFFAOYSA-N
• INCHI: 1S/C13H10N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-7H,8H2,(H,14,18)
• Isómeros SMILES: C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CO3
• Peso molecular: 258.3
• Reaxy-Rn: 26661053
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26661053&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: 2-Thiopyrimidines Pyrimidones Pyrimidinethiones Benzenoids Vinylogous amides Furans Heteroaromatic compounds Lactams Thioureas Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Pyrimidine - Benzenoid - Furan - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine 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

Propiedades químicas y físicas

• Peso molecular: 258.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 258.046 Da
• Monoisotopic Mass: 258.046 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 361.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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