3-Hydroxy-2,2-dimethyl-1,2,3,4-tetrahydroquinazolin-4-one - ≥98% , CAS No.112484-56-7

CAS: 112484-56-7 Cat. No.: H994242 Molecular Weight: 192.210 EC Number: 848-046-8

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(NC2=CC=CC=C2C(=O)N1O)C
• IUPAC Name: 3-hydroxy-2,2-dimethyl-1H-quinazolin-4-one
• InChIKey: BWBLXIQMQNYKRY-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O2/c1-10(2)11-8-6-4-3-5-7(8)9(13)12(10)14/h3-6,11,14H,1-2H3
• Molecular Weight: 192.210

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: Secondary alkylarylamines Benzenoids Vinylogous amides Hydroxamic acids Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Secondary aliphatic/aromatic amine - Benzenoid - Vinylogous amide - Amino acid or derivatives - Hydroxamic acid - Carboxylic acid derivative - Secondary amine - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - 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: 192.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 192.09 Da
• Monoisotopic Mass: 192.09 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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