Exametazime , CAS No.105613-48-7

CAS: 105613-48-7 Cat. No.: E997313 Formula: C₁₃H₂₈N₄O₂ Molecular Weight: 272.39 PubChem CID: 9552071

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=NO)C)NCC(C)(C)CNC(C)C(=NO)C
• IUPAC Name: (NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine
• InChIKey: BPNZYADGDZPRTK-UDUYQYQQSA-N
• INCHI: 1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+/t9-,10-/m1/s1
• Isomeric SMILES: C[C@@H](NCC(CN[C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C
• PubChem CID: 9552071
• Molecular Weight: 272.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Oximes

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Oximes
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketoximes
• Alternative Parents: Dialkylamines Organopnictogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketoxime - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).
• 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: 272.390 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 272.221 Da
• Monoisotopic Mass: 272.221 Da
• Topological Polar Surface Area: 89.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 297.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 105613-48-7, the molecular formula is C13H28N4O2, and the molecular weight is 272.39 g/mol. InChIKey BPNZYADGDZPRTK-UDUYQYQQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.