3-hydroxy-2-(quinazolin-4-ylamino)propanoic Acid Hydrochloride , CAS No.1396967-25-1

CAS: 1396967-25-1 Cat. No.: H989380 Molecular Weight: 269.680 EC Number: 122-776-0

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=NC=N2)NC(CO)C(=O)O.Cl
• IUPAC Name: 3-hydroxy-2-(quinazolin-4-ylamino)propanoic acid;hydrochloride
• InChIKey: MOXWZYFMQXUVMA-UHFFFAOYSA-N
• INCHI: 1S/C11H11N3O3.ClH/c15-5-9(11(16)17)14-10-7-3-1-2-4-8(7)12-6-13-10;/h1-4,6,9,15H,5H2,(H,16,17)(H,12,13,14);1H
• Molecular Weight: 269.680

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Serine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Serine and derivatives
• Alternative Parents: Quinazolinamines Secondary alkylarylamines Aminopyrimidines and derivatives Beta hydroxy acids and derivatives Imidolactams Benzenoids Heteroaromatic compounds Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Serine or derivatives - Quinazolinamine - Diazanaphthalene - Quinazoline - Aminopyrimidine - Beta-hydroxy acid - Secondary aliphatic/aromatic amine - Hydroxy acid - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Amino acid - Organoheterocyclic compound - Azacycle - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrochloride - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as serine and derivatives. These are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 269.680 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 269.057 Da
• Monoisotopic Mass: 269.057 Da
• Topological Polar Surface Area: 95.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 275.000
• 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: 2

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