BoNT-IN-1 - ≥99% , CAS No.694443-03-3

CAS: 694443-03-3 Cat. No.: B1038848 Molecular Weight: 400.400

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC=C1)NC(C2=C(C3=C(C=CC(=N3)C)C=C2)O)C4=CC=CC=C4[N+](=O)[O-]
• IUPAC Name: 2-methyl-7-[[(4-methylpyridin-2-yl)amino]-(2-nitrophenyl)methyl]quinolin-8-ol
• InChIKey: VXPGAZJVEWWXED-UHFFFAOYSA-N
• INCHI: 1S/C23H20N4O3/c1-14-11-12-24-20(13-14)26-22(17-5-3-4-6-19(17)27(29)30)18-10-9-16-8-7-15(2)25-21(16)23(18)28/h3-13,22,28H,1-2H3,(H,24,26)
• Molecular Weight: 400.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass 8-hydroxyquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: 8-hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-hydroxyquinolines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Secondary alkylarylamines 1-hydroxy-4-unsubstituted benzenoids Aminopyridines and derivatives Methylpyridines Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-hydroxyquinoline - Nitrobenzene - Nitroaromatic compound - Aminopyridine - 1-hydroxy-4-unsubstituted benzenoid - Methylpyridine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Secondary amine - Organic oxoazanium - Amine - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-hydroxyquinolines. These are compounds containing a quinoline moiety, which carries a hydroxy group at the 8-position. Quinoline 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: 400.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 400.154 Da
• Monoisotopic Mass: 400.154 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 585.000
• 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