2-(hydroxymethyl)-2-phenyl-2,3-dihydro-4(1H)-quinazolinone - ≥95% , CAS No.308832-66-8

CAS: 308832-66-8 Cat. No.: H1035056 Molecular Weight: 254.3 PubChem CID: 2763821

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2(NC3=CC=CC=C3C(=O)N2)CO
• IUPAC Name: 2-(hydroxymethyl)-2-phenyl-1,3-dihydroquinazolin-4-one
• InChIKey: YNMVIRAYJOOCBK-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O2/c18-10-15(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)14(19)17-15/h1-9,16,18H,10H2,(H,17,19)
• Isomeric SMILES: C1=CC=C(C=C1)C2(NC3=CC=CC=C3C(=O)N2)CO
• PubChem CID: 2763821
• Molecular Weight: 254.3

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 Benzene and substituted derivatives Vinylogous amides Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Secondary amine - Carboxylic acid derivative - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Alcohol - Amine - 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: 254.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 254.106 Da
• Monoisotopic Mass: 254.106 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 341.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1