2-(6-Methyl-quinazolin-4-ylamino)-propionic acid - ≥97% , CAS No.1396964-76-3

CAS: 1396964-76-3 Cat. No.: M1038115 Molecular Weight: 267.71 PubChem CID: 4169490

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)N=CN=C2NC(C)C(=O)O
• IUPAC Name: 2-[(6-methylquinazolin-4-yl)amino]propanoic acid
• InChIKey: XLROUBUFLBZGKO-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O2/c1-7-3-4-10-9(5-7)11(14-6-13-10)15-8(2)12(16)17/h3-6,8H,1-2H3,(H,16,17)(H,13,14,15)
• Isomeric SMILES: CC1=CC2=C(C=C1)N=CN=C2NC(C)C(=O)O
• PubChem CID: 4169490
• Molecular Weight: 267.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Alanine and derivatives Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alanine or derivatives - Quinazolinamine - Alpha-amino acid or derivatives - Aminopyrimidine - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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: 231.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 231.101 Da
• Monoisotopic Mass: 231.101 Da
• Topological Polar Surface Area: 75.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• 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