1,3-Bis(3-hydroxypropyl)urea - ≥95% , CAS No.71466-11-0

CAS: 71466-11-0 Cat. No.: B1033712 Molecular Weight: 176.21 EC Number: 861-605-0 PubChem CID: 11658371

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(CNC(=O)NCCCO)CO
• IUPAC Name: 1,3-bis(3-hydroxypropyl)urea
• InChIKey: HUEPEXWUAVEESY-UHFFFAOYSA-N
• INCHI: 1S/C7H16N2O3/c10-5-1-3-8-7(12)9-4-2-6-11/h10-11H,1-6H2,(H2,8,9,12)
• Isomeric SMILES: C(CNC(=O)NCCCO)CO
• PubChem CID: 11658371
• Molecular Weight: 176.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Ureas
• Alternative Parents: Alkanolamines Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Urea - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
• 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: 176.210 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 176.116 Da
• Monoisotopic Mass: 176.116 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 107.000
• 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