4，5-Dihydro-1H-imidazole-2-sulfonic acid - ≥98% , CAS No.64205-92-1

CAS: 64205-92-1 Cat. No.: D697040 Molecular Weight: 150.15 EC Number: 672-373-3 PubChem CID: 274561

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN=C(N1)S(=O)(=O)O
• IUPAC Name: 4,5-dihydro-1H-imidazole-2-sulfonic acid
• InChIKey: JTRHTNVGGLWMFV-UHFFFAOYSA-N
• INCHI: 1S/C3H6N2O3S/c6-9(7,8)3-4-1-2-5-3/h1-2H2,(H,4,5)(H,6,7,8)
• Isomeric SMILES: C1CN=C(N1)S(=O)(=O)O
• PubChem CID: 274561
• Molecular Weight: 150.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Imidazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Imidazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazolines
• Alternative Parents: Sulfonyls Organic sulfonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfonyl - Organic sulfonic acid or derivatives - 2-imidazoline - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond.
• 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: 150.160 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 150.01 Da
• Monoisotopic Mass: 150.01 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 224.000
• 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