6-Bromoquinazoline-4-carboxylic acid - ≥97% , CAS No.769916-07-6

CAS: 769916-07-6 Cat. No.: B194986 Molecular Weight: 253.05

GRADE & PURITY ≥97%

Synonyms

6-BROMOQUINAZOLINE-4-CARBOXYLIC ACID|769916-07-6|6-Bromoquinazoline-4-carboxylicacid|4-Quinazolinecarboxylicacid, 6-bromo-|SCHEMBL21756436|DTXSID80621818|MFCD11518956|AKOS015834514|DS-2880|FT-0646534|A865376|J-518469|6-BROMOQUINAZOLINE-4-CARBOXYLIC ACID A

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-BROMOQUINAZOLINE-4-CARBOXYLIC ACID | 769916-07-6 | 6-Bromoquinazoline-4-carboxylicacid | 4-Quinazolinecarboxylicacid, 6-bromo- | SCHEMBL21756436 | DTXSID80621818 | MFCD11518956 | AKOS015834514 | DS-2880 | FT-0646534 | A865376 | J-518469 | 6-BROMOQUINAZOLINE-4-CARBOXYLIC ACID A

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Br)C(=NC=N2)C(=O)O
• IUPAC Name: 6-bromoquinazoline-4-carboxylic acid
• InChIKey: KTYXRDCYHWITRG-UHFFFAOYSA-N
• INCHI: 1S/C9H5BrN2O2/c10-5-1-2-7-6(3-5)8(9(13)14)12-4-11-7/h1-4H,(H,13,14)
• Isomeric SMILES: C1=CC2=C(C=C1Br)C(=NC=N2)C(=O)O
• Molecular Weight: 253.05
• Reaxy-Rn: 14406950
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14406950&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: Pyrimidinecarboxylic acids Benzenoids Aryl bromides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidine-6-carboxylic acid - Pyrimidine-6-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - 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: 253.050 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 251.953 Da
• Monoisotopic Mass: 251.953 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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