3-(1H-pyrrol-1-yl)propane-1,2-diol - ≥95% , CAS No.96625-77-3

CAS: 96625-77-3 Cat. No.: H1237630 Molecular Weight: 141.17

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=CN(C=C1)CC(CO)O
• IUPAC Name: 3-pyrrol-1-ylpropane-1,2-diol
• InChIKey: RXSXTPJJAPLCJG-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO2/c9-6-7(10)5-8-3-1-2-4-8/h1-4,7,9-10H,5-6H2
• Molecular Weight: 141.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Substituted pyrroles
• Alternative Parents: Heteroaromatic compounds Secondary alcohols 1,2-diols Azacyclic compounds Primary alcohols Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Substituted pyrrole - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.
• 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: 141.170 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 141.079 Da
• Monoisotopic Mass: 141.079 Da
• Topological Polar Surface Area: 45.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 91.600
• 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