Thioquinapiperifil

Base Information

• Chemical Name: Thioquinapiperifil
• CAS No.: 220060-39-9
• Molecular Formula: C24H28N6OS
• Molecular Weight: 448.58
• UNII: 91GSL5I3VO
• DSSTox Substance ID: DTXSID30431383
• Nikkaji Number: J2.623.375E
• Wikidata: Q27271401
• Mol file: 220060-39-9.mol

Synonyms:thioquinapiperifil

Chemical Property of Thioquinapiperifil

Chemical Property:

• PSA: 121.13000
• LogP: 3.59580
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 448.20453071
• Heavy Atom Count: 32
• Complexity: 644

Purity/Quality:

95%+ or 98%+ ^*data from raw suppliers

KF31327 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C2=C(C=C3C(=C2)N=CN=C3NCC4=CC=CC=C4N5CCC(CC5)CO)NC1=S

Technology Process of Thioquinapiperifil

There total 21 articles about Thioquinapiperifil 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%

6-amino-7-ethylamino-4-[[[2-[4-(hydroxymethyl)-1-piperidinyl]phenyl]methyl]amino]quinazoline dihydrochloride + phenyl isothiocyanate (103-72-0) → 3-ethyl-1,3-dihydro-8-[[[2-[4-(hydroxymethyl)-1-piperidinyl]phenyl]methyl]amino]-2H-imidazo[4,5-g]quinazoline-2-thione (220060-39-9)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In propan-1-ol; for 8h; Reflux;

DOI:10.1021/op010025y

Reference yield: 80.0%

6-amino-7-ethylamino-4-[[[2-[4-(hydroxymethyl)-1-piperidinyl]phenyl]methyl]amino]quinazoline dihydrochloride + phenyl isothiocyanate (103-72-0) → 3-ethyl-1,3-dihydro-8-[[[2-[4-(hydroxymethyl)-1-piperidinyl]phenyl]methyl]amino]-2H-imidazo[4,5-g]quinazoline-2-thione (220060-39-9) + C30H33N7O

Guidance literature:

With acetic acid; In N,N-dimethyl-formamide; at 20 - 70 ℃; for 3h; Solvent; Temperature;

DOI:10.1021/op010025y

Reference yield:

7-chloro-6-nitro-2,4(1H,3H)-quinazolinedione (76822-66-7) → 3-ethyl-1,3-dihydro-8-[[[2-[4-(hydroxymethyl)-1-piperidinyl]phenyl]methyl]amino]-2H-imidazo[4,5-g]quinazoline-2-thione (220060-39-9)

Guidance literature:

Multi-step reaction with 5 steps

1.1: water; dimethyl sulfoxide / 4 h / 80 °C

2.1: trichlorophosphate; N-ethyl-N,N-diisopropylamine / 1,2-dichloro-ethane / 3 h / 4 °C

3.1: triethylamine / acetonitrile / 3 h / Cooling with ice

4.1: palladium 10% on activated carbon; sodium formate / water; N,N-dimethyl-formamide / 3 h / 20 - 80 °C / Inert atmosphere

4.2: 5 h / 50 °C / Cooling with ice

5.1: N-ethyl-N,N-diisopropylamine / propan-1-ol / 8 h / Reflux

With palladium 10% on activated carbon; sodium formate; triethylamine; N-ethyl-N,N-diisopropylamine; trichlorophosphate; In propan-1-ol; water; dimethyl sulfoxide; 1,2-dichloro-ethane; N,N-dimethyl-formamide; acetonitrile;

DOI:10.1021/op010025y

upstream raw materials:

7-chloro-6-nitro-2,4(1H,3H)-quinazolinedione

2-fluorobenzonitrile

4-carbethoxypiperidine

phenyl isothiocyanate