Nexopamil , CAS No.136033-49-3

CAS: 136033-49-3 Cat. No.: N1336487 Molecular Weight: 404.6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CCCCCCN(C)CCC[C@@](C#N)(C1=CC(=C(C(=C1)OC)OC)OC)C(C)C
• IUPAC Name: (2S)-5-[hexyl(methyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
• InChIKey: SKDZEFVVFACNLS-DEOSSOPVSA-N
• INCHI: 1S/C24H40N2O3/c1-8-9-10-11-14-26(4)15-12-13-24(18-25,19(2)3)20-16-21(27-5)23(29-7)22(17-20)28-6/h16-17,19H,8-15H2,1-7H3/t24-/m0/s1
• Molecular Weight: 404.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Phenylpropanes Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Phenylpropane - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Tertiary aliphatic amine - Tertiary amine - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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: 404.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 14
• Exact Mass: 404.304 Da
• Monoisotopic Mass: 404.304 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 476.000
• 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