2-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

Base Information

• Chemical Name: 2-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
• CAS No.: 21599-37-1
• Molecular Formula: C₁₀H₁₃N₃O
• Molecular Weight: 191.233
• Hs Code.: 29339900
• DSSTox Substance ID: DTXSID80378239
• Wikidata: Q82167785
• ChEMBL ID: CHEMBL1526544
• Mol file: 21599-37-1.mol

Synonyms:21599-37-1;2-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one;2-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-one;2-Amino-7,7-dimethyl-7,8-dihydro-6H-quinazolin-5-one;2-amino-7,7-dimethyl-7,8-dihydro-5(6H)-quinazolinone;BAS 01922015;Oprea1_193045;Oprea1_830249;MLS000523597;SCHEMBL3456156;CHEMBL1526544;DTXSID80378239;HMS1686M09;HMS2354N14;BBL038168;MFCD00520824;STK092785;AKOS000304485;SMR000122670;BB 0254965;CS-0215189;EN300-227935;2-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-one;2-amino-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazoline

Chemical Property of 2-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

Chemical Property:

• Vapor Pressure: 2E-06mmHg at 25°C
• Melting Point: 240-241 °C(Solv: 1,4-dioxane (123-91-1))
• Refractive Index: 1.575
• Boiling Point: 394.3°C at 760 mmHg
• PKA: 2.08±0.40(Predicted)
• Flash Point: 192.3°C
• PSA: 68.87000
• Density: 1.195g/cm³
• LogP: 1.79510
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 191.105862047
• Heavy Atom Count: 14
• Complexity: 252

Purity/Quality:

97% ^*data from raw suppliers

2-Amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC2=NC(=NC=C2C(=O)C1)N)C

Technology Process of 2-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

There total 4 articles about 2-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one 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: 64.0%

guanidine acetic acid (593-87-3) + 2-dimethylaminomethylene-5,5-dimethylcyclohexane-1,3-dione (75039-59-7) → 2-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one (21599-37-1)

Guidance literature:

With sodium ethanolate; In ethanol; for 1h; Heating;

DOI:10.1002/jhet.5570200328

Reference yield:

guanidine hydrochloride (50-01-1) + 2-dimethylaminomethylene-5,5-dimethylcyclohexane-1,3-dione (75039-59-7) → 2-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one (21599-37-1)

Guidance literature:

In ethanol; for 3h; Reflux;

DOI:10.1016/j.molstruc.2020.129710

Reference yield:

dimedone (126-81-8) → 2-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one (21599-37-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 0.08 h / 70 °C

2: ethanol / 3 h / Reflux

In ethanol;

DOI:10.1016/j.molstruc.2020.129710

upstream raw materials:

guanidine acetic acid

2-dimethylaminomethylene-5,5-dimethylcyclohexane-1,3-dione

guanidine hydrochloride

dimedone