Nirvanol

Base Information

• Chemical Name: Nirvanol
• CAS No.: 631-07-2
• Molecular Formula: C₁₁H₁₂N₂O₂
• Molecular Weight: 204.228
• European Community (EC) Number: 211-150-3
• NSC Number: 150466,33388
• UNII: 23SM1FA1AK
• DSSTox Substance ID: DTXSID80874185
• Nikkaji Number: J66.258E,J9.448J
• Wikipedia: Nirvanol
• Wikidata: Q7040139
• ChEMBL ID: CHEMBL1438
• Mol file: 631-07-2.mol

Synonyms:5-ethyl-5-phenylhydantoin;5-phenyl-5-ethylhydantoin;desmethylmephenytoin;ethylphenylhydantoin;ethylphenylhydantoin, (+-)-isomer;ethylphenylhydantoin, (R)-isomer;ethylphenylhydantoin, (S)-isomer;ethylphenylhydantoin, 4-(11)C-labeled;nirvanol;normephenytoin

Chemical Property of Nirvanol

Chemical Property:

• Appearance/Colour: Off-White Solid
• Melting Point: 195-200°C
• Refractive Index: 1.5200 (estimate)
• Boiling Point: 342.72°C (rough estimate)
• PKA: pKa 8.5(H2O RT I undefined) (Uncertain)
• PSA: 58.20000
• Density: 1.173 g/cm³
• LogP: 1.78890
• Storage Temp.: 2-8°C
• Solubility.: acetone: soluble
• Water Solubility.: 804.4mg/L(37 oC)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 204.089877630
• Heavy Atom Count: 15
• Complexity: 284

Purity/Quality:

99.9% ^*data from raw suppliers

racN-DesmethylMephenytoin ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC1(C(=O)NC(=O)N1)C2=CC=CC=C2
• Uses: An anticonvulsant, hypnotic. A metabolite of Mephenytoin. An anticonvulsant, hypnotic. A metabolite of Mephenytoin

Technology Process of Nirvanol

There total 2 articles about Nirvanol 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:

2-Isocyanato-2-phenyl-butyronitrile (33875-36-4,75356-38-6,75442-54-5) → 5-Ethyl-5-phenyl-imidazolidine-2,4-dione (631-07-2,2216-93-5,65567-32-0,65567-34-2)

Guidance literature:

Multi-step reaction with 2 steps

1: NH₃ / H₂O / 0 °C

2: 20percent aq. HCl / 0.25 h / Heating

With hydrogenchloride; ammonia; In water;

DOI:10.1002/ardp.19803130609

Reference yield:

(1-Cyano-1-phenyl-propyl)-urea (75356-44-4,75419-84-0,75419-85-1) → 5-Ethyl-5-phenyl-imidazolidine-2,4-dione (631-07-2,2216-93-5,65567-32-0,65567-34-2)

Guidance literature:

With hydrogenchloride; for 0.25h; Yield given; Heating;

DOI:10.1002/ardp.19803130609

upstream raw materials:

(1-Cyano-1-phenyl-propyl)-urea

2-Isocyanato-2-phenyl-butyronitrile

Refernces