Adatanserin - ≥95% , CAS No.127266-56-2

CAS: 127266-56-2 Cat. No.: A1059374 Formula: C₂₁H₃₁N₅O Peso molecolare: 369.500

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

MODULATOR

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1CN(CCN1CCNC(=O)C23CC4CC(C2)CC(C4)C3)C5=NC=CC=N5
• IUPAC Name: N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide
• InChIKey: HPFLVTSWRFCPCV-UHFFFAOYSA-N
• INCHI: 1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)
• Peso molecolare: 369.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Dialkylarylamines N-alkylpiperazines Aminopyrimidines and derivatives Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Dialkylarylamine - Aminopyrimidine - N-alkylpiperazine - Pyrimidine - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Proprietà chimiche e fisiche

• Peso molecolare: 369.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 369.253 Da
• Monoisotopic Mass: 369.253 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 497.000
• 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