3-(6-Methylpyridin-3-yl)pyrrolidin-3-ol - ≥95% , CAS No.1003639-52-8

CAS: 1003639-52-8 Cat. No.: M1309388 Molecular Weight: 178.23

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: CC1=NC=C(C=C1)C2(CCNC2)O
• IUPAC Name: 3-(6-methylpyridin-3-yl)pyrrolidin-3-ol
• InChIKey: YIVZEGNHWPSXBZ-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O/c1-8-2-3-9(6-12-8)10(13)4-5-11-7-10/h2-3,6,11,13H,4-5,7H2,1H3
• Molecular Weight: 178.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyrrolidinylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrrolidinylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinylpyridines
• Alternative Parents: Methylpyridines Aralkylamines Tertiary alcohols Pyrrolidines Heteroaromatic compounds 1,2-aminoalcohols Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidinylpyridine - Methylpyridine - Aralkylamine - Pyrrolidine - Heteroaromatic compound - Tertiary alcohol - 1,2-aminoalcohol - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
• 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: 178.230 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.111 Da
• Monoisotopic Mass: 178.111 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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: 1