5-Bromoquinazoline-2,4(1H,3H)-dione - ≥97% , CAS No.959237-01-5

CAS: 959237-01-5 Cat. No.: B590860 Molecular Weight: 241.04

GRADE & PURITY ≥97%

Synonyms

DTXSID00598992 | 5-bromo-1H-quinazoline-2,4-dione | SCHEMBL1502649 | SCHEMBL15846753 | 5-Bromo-2,4(1H,3H)-quinazolinedione | 5-BROMOQUINAZOLINE-2,4(1H,3H)-DIONE | AKOS015919816 | 5-Bromoquinazoline-2,4-diol | MFCD09954847 | XVGJXAHPJRPIOH-UHFFFAOYSA-N

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID00598992 | 5-bromo-1H-quinazoline-2, 4-dione | SCHEMBL1502649 | SCHEMBL15846753 | 5-Bromo-2, 4(1H, 3H)-quinazolinedione | 5-BROMOQUINAZOLINE-2, 4(1H, 3H)-DIONE | AKOS015919816 | 5-Bromoquinazoline-2, 4-diol | MFCD09954847 | XVGJXAHPJRPIOH-UHFFFAOYSA-N

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)Br)C(=O)NC(=O)N2
• IUPAC Name: 5-bromo-1H-quinazoline-2,4-dione
• InChIKey: XVGJXAHPJRPIOH-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrN2O2/c9-4-2-1-3-5-6(4)7(12)11-8(13)10-5/h1-3H,(H2,10,11,12,13)
• Isomeric SMILES: C1=CC2=C(C(=C1)Br)C(=O)NC(=O)N2
• Molecular Weight: 241.04
• Reaxy-Rn: 21252430
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21252430&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Benzenoids Aryl bromides Vinylogous halides 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 - Vinylogous halide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 241.040 g/mol
• XLogP3: 1.100
• 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