CL-243214 - ≥95% , CAS No.333785-55-0

CAS: 333785-55-0 Cat. No.: C418447 Formula: C₁₃H₁₀N₂O₂S Peso molecolare: 258.3 Numero EC: 891-697-8

QUALITÀ & PUREZZA ≥95%

Synonyms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Mycobacterium tuberculosis shikimate kinase inhibitors

Specifiche

Sinonimi

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

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

528763760

Sorrisi canonici

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)

Isomeri SMILES

C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CO3

Peso molecolare

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
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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