(R)-2-Amino-3-(quinolin-2-yl)propanoic acid - ≥98% , CAS No.170421-67-7

CAS: 170421-67-7 Cat. No.: R1348058 PubChem CID: 7006697

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC(=N2)CC(C(=O)O)N
• IUPAC Name: (2R)-2-amino-3-quinolin-2-ylpropanoic acid
• InChIKey: CRSSRGSNAKKNNI-SNVBAGLBSA-N
• INCHI: 1S/C12H12N2O2/c13-10(12(15)16)7-9-6-5-8-3-1-2-4-11(8)14-9/h1-6,10H,7,13H2,(H,15,16)/t10-/m1/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC(=N2)C[C@H](C(=O)O)N
• PubChem CID: 7006697

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: D-alpha-amino acids Aralkylamines Pyridines and derivatives Benzenoids Quaternary ammonium salts Heteroaromatic compounds Carboxylic acid salts Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - D-alpha-amino acid - Quinoline - Aralkylamine - Pyridine - Benzenoid - Quaternary ammonium salt - Heteroaromatic compound - Carboxylic acid salt - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Amine - Organic oxygen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 216.240 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 216.09 Da
• Monoisotopic Mass: 216.09 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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