Senexin B - ≥99% , CAS No.1449228-40-3

CAS: 1449228-40-3 Cat. No.: S1340731 Molecular Weight: 450.5 PubChem CID: 71661259

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)C=C(C=C3)CCNC4=NC=NC5=C4C=C(C=C5)C#N
• IUPAC Name: 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile
• InChIKey: VNADJTWHOAMTLY-UHFFFAOYSA-N
• INCHI: 1S/C27H26N6O/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31)
• Isomeric SMILES: CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)C=C(C=C3)CCNC4=NC=NC5=C4C=C(C=C5)C#N
• PubChem CID: 71661259
• Molecular Weight: 450.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Quinazolinamines N-methylpiperazines Aminopyrimidines and derivatives Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxamide - Quinazolinamine - Quinazoline - Aminopyrimidine - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Pyrimidine - Imidolactam - Tertiary carboxylic acid amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carbonitrile - Nitrile - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Cyanide - Organooxygen compound - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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: 450.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 450.217 Da
• Monoisotopic Mass: 450.217 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 743.000
• 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