Nolomirole hydrochloride - ≥98% , CAS No.138531-51-8

CAS: 138531-51-8 Cat. No.: N990385 Molecular Weight: 369.900

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C(=O)OC1=C(C2=C(CC(CC2)NC)C=C1)OC(=O)C(C)C.Cl
• IUPAC Name: [6-(methylamino)-1-(2-methylpropanoyloxy)-5,6,7,8-tetrahydronaphthalen-2-yl] 2-methylpropanoate;hydrochloride
• InChIKey: TWTMQRXNAZGSCE-UHFFFAOYSA-N
• INCHI: 1S/C19H27NO4.ClH/c1-11(2)18(21)23-16-9-6-13-10-14(20-5)7-8-15(13)17(16)24-19(22)12(3)4;/h6,9,11-12,14,20H,7-8,10H2,1-5H3;1H
• Molecular Weight: 369.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Aralkylamines Dicarboxylic acids and derivatives Carboxylic acid esters Amino acids and derivatives Dialkylamines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Aralkylamine - Dicarboxylic acid or derivatives - Carboxylic acid ester - Amino acid or derivatives - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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: 369.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 369.171 Da
• Monoisotopic Mass: 369.171 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 449.000
• 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: 2

XLogP3