7-bromoquinazoline-2,4(1H,3H)-dione - ≥97% , CAS No.114703-12-7

CAS: 114703-12-7 Cat. No.: B189794 Peso molecular: 241.044

GRADE & PURITY ≥97%

Synonyms

SCHEMBL2730824 | EN300-176887 | MFCD09954848 | 7-Bromo-1H,3H-Quinazoline-2,4-Dione | 7-Bromo-1H-quinazoline-2,4-dione | 7-Bromo-1H-quinazoline-2.4-dione | 7-Bromo-2,4(1H,3H)-quinazolinedione | 7-bromoquinazoline-2,4-diol;7-Bromoquinazoline-2,4(1H,3H)-dion

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL2730824 | EN300-176887 | MFCD09954848 | 7-Bromo-1H, 3H-Quinazoline-2, 4-Dione | 7-Bromo-1H-quinazoline-2, 4-dione | 7-Bromo-1H-quinazoline-2.4-dione | 7-Bromo-2, 4(1H, 3H)-quinazolinedione | 7-bromoquinazoline-2, 4-diol;7-Bromoquinazoline-2, 4(1H, 3H)-dion

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504767565
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767565
• Sonrisas canónicas: C1=CC2=C(C=C1Br)NC(=O)NC2=O
• IUPAC Name: 7-bromo-1H-quinazoline-2,4-dione
• InChIKey: AQIDPSGSKHPDAY-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)10-8(13)11-7(5)12/h1-3H,(H2,10,11,12,13)
• Isómeros SMILES: C1=CC2=C(C=C1Br)NC(=O)NC2=O
• Peso molecular: 241.044
• Reaxy-Rn: 22485345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22485345&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: Pyrimidones Benzenoids Aryl bromides Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Aryl bromide - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen 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: 241.040 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 239.953 Da
• Monoisotopic Mass: 239.953 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 257.000
• 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