Biotinyl-amyloid beta-protein (1-40) , CAS No.183906-14-1

CAS: 183906-14-1 Cat. No.: B956502 PubChem CID: 3200381

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(OC1)CN2C(=NN=N2)CN(CCC3=CC=CC=C3)CC4=CC5=CC6=C(C=C5NC4=O)OCO6
• IUPAC Name: 7-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• InChIKey: ZVJVNSZHSNKLLR-UHFFFAOYSA-N
• INCHI: 1S/C26H28N6O4/c33-26-20(11-19-12-23-24(36-17-35-23)13-22(19)27-26)14-31(9-8-18-5-2-1-3-6-18)16-25-28-29-30-32(25)15-21-7-4-10-34-21/h1-3,5-6,11-13,21H,4,7-10,14-17H2,(H,27,33)
• Isomeric SMILES: C1CC(OC1)CN2C(=NN=N2)CN(CCC3=CC=CC=C3)CC4=CC5=CC6=C(C=C5NC4=O)OCO6
• PubChem CID: 3200381

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Phenethylamines Benzodioxoles Aralkylamines Pyridinones Tetrazoles Oxolanes Heteroaromatic compounds Trialkylamines Lactams Dialkyl ethers Oxacyclic compounds Azacyclic compounds Acetals Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Benzodioxole - Phenethylamine - Aralkylamine - Pyridinone - Monocyclic benzene moiety - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Oxolane - Tetrazole - Lactam - Tertiary aliphatic amine - Tertiary amine - Acetal - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxide - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• 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: 488.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 488.217 Da
• Monoisotopic Mass: 488.217 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 792.000
• 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