4-Quinazolone-2-carboxylic Acid - ≥97% , CAS No.29113-34-6

CAS: 29113-34-6 Cat. No.: D303335 Molecular Weight: 190.16

GRADE & PURITY ≥97%

Synonyms

SCHEMBL14247484 | 4-Oxo-1,4-dihydroquinazoline-2-carboxylic acid | 4-Oxo-3,4-dihydro-2-quinazolinecarboxylic acid | 4-oxo-3,4-dihydroquinazoline-2-carboxylic acid | NSC 159703 | DTXSID70303656 | SR-01000459340-1 | STK500235 | Z1165160697 | AKOS022183746 |

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL14247484 | 4-Oxo-1, 4-dihydroquinazoline-2-carboxylic acid | 4-Oxo-3, 4-dihydro-2-quinazolinecarboxylic acid | 4-oxo-3, 4-dihydroquinazoline-2-carboxylic acid | NSC 159703 | DTXSID70303656 | SR-01000459340-1 | STK500235 | Z1165160697 | AKOS022183746 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

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=CC=C2C(=C1)C(=O)NC(=N2)C(=O)O
• IUPAC Name: 4-oxo-3H-quinazoline-2-carboxylic acid
• InChIKey: KVXWXOHXKMKMTR-UHFFFAOYSA-N
• INCHI: 1S/C9H6N2O3/c12-8-5-3-1-2-4-6(5)10-7(11-8)9(13)14/h1-4H,(H,13,14)(H,10,11,12)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)NC(=N2)C(=O)O
• Molecular Weight: 190.16
• Reaxy-Rn: 155915
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=155915&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 Pyrimidones Benzenoids Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidine-2-carboxylic acid - Pyrimidine-2-carboxylic acid or derivatives - Pyrimidone - Benzenoid - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 190.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 190.038 Da
• Monoisotopic Mass: 190.038 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 311.000
• 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