Des(dimethylamino)hydroxyrizatriptan - ≥95% , CAS No.160194-39-8

CAS: 160194-39-8 Cat. No.: D1353094 Formula: C₁₃H₁₄N₄O Molecular Weight: 242.28 EC Number: 620-292-9

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

C1=CC2=C(C=C1CN3C=NC=N3)C(=CN2)CCO

IUPAC Name

2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanol

InChIKey

WXWBRTKSGCYLQS-UHFFFAOYSA-N

INCHI

1S/C13H14N4O/c18-4-3-11-6-15-13-2-1-10(5-12(11)13)7-17-9-14-8-16-17/h1-2,5-6,8-9,15,18H,3-4,7H2

Molecular Weight

242.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Substituted pyrroles Benzenoids Triazoles Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Substituted pyrrole - Benzenoid - Azole - Pyrrole - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Alcohol - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-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: 242.280 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 242.117 Da
• Monoisotopic Mass: 242.117 Da
• Topological Polar Surface Area: 66.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 276.000
• 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