Molsidomine - ≥98% , CAS No.25717-80-0

CAS: 25717-80-0 Cat. No.: M157860 Molecular Weight: 242.24 EC Number: 247-207-4

GRADE & PURITY ≥98%

Synonyms

HMS2235B12 | NCGC00015661-08 | AKOS026749793 | MLS000028573 | Corvaton | DB09282 | NCGC00015661-03 | s4664 | 1-Propanol, 2-amino-, (.+/-.)- | HMS2089L03 | N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]carbamic acid ethyl ester | roxatidine-acetate | 2-Nitro-1-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

HMS2235B12 | NCGC00015661-08 | AKOS026749793 | MLS000028573 | Corvaton | DB09282 | NCGC00015661-03 | s4664 | 1-Propanol, 2-amino-, (.+/-.)- | HMS2089L03 | N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]carbamic acid ethyl ester | roxatidine-acetate | 2-Nitro-1-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Long-lasting NO donor and vasodilator that requires hepatic metabolism for activity. Activates guanylate cyclase.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504763662
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763662
• Canonical Smiles: CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]
• IUPAC Name: (1E)-1-ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate
• InChIKey: XLFWDASMENKTKL-UHFFFAOYSA-N
• INCHI: 1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3
• Isomeric SMILES: CCO/C(=N/C1=C[N+](=NO1)N2CCOCC2)/[O-]
• WGK Germany: 3
• RTECS: WU7677400
• Molecular Weight: 242.24
• Reaxy-Rn: 3996945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3996945&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine - Carbonic acid derivative - Dialkyl ether - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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

• Solubility: Slightly soluble in water; Very soluble in Chloroform; Soluble in Ethanol,Methanol; Slightly soluble in Benzene,Acetone; Very slightly soluble in Ether
• Sensitivity: Heat Sensitive
• Melt Point(°C): 141 °C
• Molecular Weight: 242.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 242.102 Da
• Monoisotopic Mass: 242.102 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1