TCS-OX2-29 hydrochloride - ≥98%(HPLC) , CAS No.1610882-30-8

CAS: 1610882-30-8 Cat. No.: T287082 Molecular Weight: 433.97 PubChem CID: 53302033

GRADE & PURITY ≥98%(HPLC)

Synonyms

(2S)-1-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)-3,3-dimethyl-2-[(4-pyridinylmethyl)amino]-1-butanone hydrochloride | TCS-OX2-29 HCl

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(2S)-1-(3, 4-Dihydro-6, 7-dimethoxy-2(1H)-isoquinolinyl)-3, 3-dimethyl-2-[(4-pyridinylmethyl)amino]-1-butanone hydrochloride | TCS-OX2-29 HCl

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective OX2receptor antagonist (IC50= 40 nM). Displays >250-fold selectivity for OX2over OX1and a range of receptors, ion channels and transporters. Inhibits orexin A induced IP3accumulation and ERK1/2 phosphorylation in CHO cells transfected

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488201570
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201570
• Canonical Smiles: CC(C)(C)C(C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NCC3=CC=NC=C3.Cl
• IUPAC Name: (2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-(pyridin-4-ylmethylamino)butan-1-one;hydrochloride
• InChIKey: NHKNHFJTMINMBP-ZMBIFBSDSA-N
• INCHI: 1S/C23H31N3O3.ClH/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26;/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3;1H/t21-;/m1./s1
• Isomeric SMILES: CC(C)(C)[C@@H](C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NCC3=CC=NC=C3.Cl
• PubChem CID: 53302033
• Molecular Weight: 433.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Alpha amino acid amides Tetrahydroisoquinolines Anisoles Aralkylamines Alkyl aryl ethers Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - Tetrahydroisoquinoline - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Organoheterocyclic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Amine - Hydrochloride - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Solubility: Solvent:water, Max Conc. mg/mL: 43.4, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 10.85, Max Conc. mM: 25
• Molecular Weight: 434.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 433.213 Da
• Monoisotopic Mass: 433.213 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 530.000
• 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: 2

XLogP3