3-Hydroxy Agomelatine - ≥98% , CAS No.166526-99-4

CAS: 166526-99-4 Cat. No.: H1030583 PubChem CID: 10400344

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NCCC1=C2C=C(C=CC2=CC(=C1)O)OC
• IUPAC Name: N-[2-(3-hydroxy-7-methoxynaphthalen-1-yl)ethyl]acetamide
• InChIKey: VUBBOOVHTBZRTJ-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO3/c1-10(17)16-6-5-12-8-13(18)7-11-3-4-14(19-2)9-15(11)12/h3-4,7-9,18H,5-6H2,1-2H3,(H,16,17)
• Isomeric SMILES: CC(=O)NCCC1=C2C=C(C=CC2=CC(=C1)O)OC
• PubChem CID: 10400344
• MeSH Entry Terms: N-(2-(3-hydroxy-7-methoxynaphthalen-1-yl)ethyl)acetamide;S 21540;S-21540;S21540

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: N-acetyl-2-arylethylamines Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Secondary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthol - N-acetyl-2-arylethylamine - Anisole - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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: 259.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 259.121 Da
• Monoisotopic Mass: 259.121 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 308.000
• 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