2-Methyl-1-((3-nitroquinolin-4-yl)amino)propan-2-ol - ≥95% , CAS No.129655-57-8

CAS: 129655-57-8 Cat. No.: M727764 Molecular Weight: 261.28 PubChem CID: 13958342

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(CNC1=C(C=NC2=CC=CC=C21)[N+](=O)[O-])O
• IUPAC Name: 2-methyl-1-[(3-nitroquinolin-4-yl)amino]propan-2-ol
• InChIKey: UUIJTARFZIWNCK-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O3/c1-13(2,17)8-15-12-9-5-3-4-6-10(9)14-7-11(12)16(18)19/h3-7,17H,8H2,1-2H3,(H,14,15)
• Isomeric SMILES: CC(C)(CNC1=C(C=NC2=CC=CC=C21)[N+](=O)[O-])O
• PubChem CID: 13958342
• Molecular Weight: 261.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Nitroquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitroquinolines and derivatives
• Alternative Parents: 4-aminoquinolines Nitroaromatic compounds Secondary alkylarylamines Aminopyridines and derivatives Benzenoids Tertiary alcohols Heteroaromatic compounds 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Aminoquinoline - 4-aminoquinoline - Nitroaromatic compound - Aminopyridine - Secondary aliphatic/aromatic amine - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary alcohol - 1,2-aminoalcohol - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Amine - Organic oxygen compound - Organic zwitterion - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroquinolines and derivatives. These are compounds containing a nitro group attached to a quinoline moiety.
• 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: 261.279 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 261.111 Da
• Monoisotopic Mass: 261.111 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 330.000
• 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