Bemoradan

Base Information

• Chemical Name: Bemoradan
• CAS No.: 112018-01-6
• Molecular Formula: C₁₃H₁₃N₃O₃
• Molecular Weight: 259.265
• UNII: G2S2V1ETBQ
• DSSTox Substance ID: DTXSID50869548
• Nikkaji Number: J272.095G
• NCI Thesaurus Code: C76314
• ChEMBL ID: CHEMBL46765
• Mol file: 112018-01-6.mol

Synonyms:6-(3,4-dihydo-3-oxo-1,4(2H)-benzoxazin-7-yl)-2,3,4,5-tetrahydro-5-methylpyridazin-3-one;bemoradan

Chemical Property of Bemoradan

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 79.79000
• Density: 1.51g/cm³
• LogP: 0.78000
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 259.09569129
• Heavy Atom Count: 19
• Complexity: 435

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(=O)NN=C1C2=CC3=C(C=C2)NC(=O)CO3
• Uses: Cardiotonic.

Technology Process of Bemoradan

There total 6 articles about Bemoradan which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

4-oxo-4-<3,4-dihydro-3-oxo-1,4(2H)-benzoxazin-7-yl>-3-methylbutyric acid (117278-84-9) → bemoradan (112018-01-6,123169-88-0)

Guidance literature:

With hydrazine; In ethanol; Heating;

DOI:10.1021/jm00163a061

Reference yield:

3'-amino-4'-hydroxypropiophenone (130521-20-9) → bemoradan (112018-01-6,123169-88-0)

Guidance literature:

Multi-step reaction with 6 steps

1: sodium bicarbonate / H₂O; various solvent(s) / 4 h / Heating

2: acetic anhydride / 3 h / Heating

3: acetone / Heating

4: H₂O; methanol / 25 °C

5: 6N aq. HCl / 1.5 h / Heating

6: 93 percent / hydrazine / ethanol / Heating

With hydrogenchloride; acetic anhydride; sodium hydrogencarbonate; hydrazine; In methanol; ethanol; water; acetone;

DOI:10.1021/jm00163a061

Reference yield:

3,4-Dihydro-7-(1-oxopropyl)-3-oxo-1,4(2H)-benzoxazine (114603-35-9) → bemoradan (112018-01-6,123169-88-0)

Guidance literature:

Multi-step reaction with 5 steps

1: acetic anhydride / 3 h / Heating

2: acetone / Heating

3: H₂O; methanol / 25 °C

4: 6N aq. HCl / 1.5 h / Heating

5: 93 percent / hydrazine / ethanol / Heating

With hydrogenchloride; acetic anhydride; hydrazine; In methanol; ethanol; water; acetone;

DOI:10.1021/jm00163a061

upstream raw materials:

4-oxo-4-<3,4-dihydro-3-oxo-1,4(2H)-benzoxazin-7-yl>-3-methylbutyric acid

3'-amino-4'-hydroxypropiophenone

3,4-Dihydro-7-(1-oxopropyl)-3-oxo-1,4(2H)-benzoxazine

3-Methyl-4-oxo-4-(3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl)-butyronitrile

Refernces