Nitro-altanserin

Base Information

• Chemical Name: Nitro-altanserin
• CAS No.: 139418-53-4
• Molecular Formula: C₂₂H₂₂N₄O₄S
• Molecular Weight: 438.507
• DSSTox Substance ID: DTXSID60557505
• Wikidata: Q82439449
• Mol file: 139418-53-4.mol

Synonyms:nitro-altanserin;139418-53-4;3-(2-(4-(4-Nitrobenzoyl)piperidin-1-yl)ethyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one;3-[2-[4-(4-nitrobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one;4(1H)-QUINAZOLINONE, 3-(2-(4-(4-NITROBENZOYL)-1-PIPERIDINYL)ETHYL)-2,3-DIHYDRO-2-THIOXO-;3-{2-[4-(4-nitrobenzoyl)piperidin-1-yl]ethyl}-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one;Nitroaltanserine;SCHEMBL13010936;DTXSID60557505;3-[2-[4-(4-Nitrobenzoyl)-1-piperidinyl]ethyl]-2,3-dihydro-2-thioxo-4(1H)-quinazolinone;4(1H)-Quinazolinone,3-(2-(4-(4-nitrobenzoyl)-1-piperidinyl)ethyl)-2,3-dihydro-2-thioxo-;3-{2-[4-(4-Nitrobenzoyl)piperidin-1-yl]ethyl}-2-sulfanylidene-2,3-dihydroquinazolin-4(1H)-one

Chemical Property of Nitro-altanserin

Chemical Property:

• Boiling Point: 762.7 °C at 760 mmHg
• Flash Point: 415 °C
• PSA: 136.01000
• Density: 1.56 g/cm³
• LogP: 4.02330
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 438.13617637
• Heavy Atom Count: 31
• Complexity: 711

Purity/Quality:

99%min ^*data from raw suppliers

NITRO-ALTANSERIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CCN3C(=O)C4=CC=CC=C4NC3=S

Technology Process of Nitro-altanserin

There total 6 articles about Nitro-altanserin 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:

trimethyl(4-nitrophenyl)stannane (52323-94-1) → nitroaltanserin (139418-53-4)

Guidance literature:

Multi-step reaction with 5 steps

1: 61 percent / mol. sieves / (Allyl-PdCl)2 / tetrahydrofuran

2: 84 percent / HCl / ethanol

3: 85 percent / K₂CO₃ / dimethylformamide

4: HBr

5: tetrahydrofuran

With hydrogenchloride; molecular sieve; hydrogen bromide; potassium carbonate; bis(η3-allyl-μ-chloropalladium(II)); In tetrahydrofuran; ethanol; N,N-dimethyl-formamide; 1: Stille coupling / 2: debenzoylation / 3: Alkylation / 4: Hydrolysis / 5: Cyclization;

Reference yield:

1-benzoyl-4-piperidinecarbonyl chloride (115755-50-5) → nitroaltanserin (139418-53-4)

Guidance literature:

Multi-step reaction with 5 steps

1: 61 percent / mol. sieves / (Allyl-PdCl)2 / tetrahydrofuran

2: 84 percent / HCl / ethanol

3: 85 percent / K₂CO₃ / dimethylformamide

4: HBr

5: tetrahydrofuran

With hydrogenchloride; molecular sieve; hydrogen bromide; potassium carbonate; bis(η3-allyl-μ-chloropalladium(II)); In tetrahydrofuran; ethanol; N,N-dimethyl-formamide; 1: Stille coupling / 2: debenzoylation / 3: Alkylation / 4: Hydrolysis / 5: Cyclization;

Reference yield:

(1-benzoylpiperidin-4-yl)(4-nitrophenyl)methanone (115755-53-8) → nitroaltanserin (139418-53-4)

Guidance literature:

Multi-step reaction with 4 steps

1: 84 percent / HCl / ethanol

2: 85 percent / K₂CO₃ / dimethylformamide

3: HBr

4: tetrahydrofuran

With hydrogenchloride; hydrogen bromide; potassium carbonate; In tetrahydrofuran; ethanol; N,N-dimethyl-formamide; 1: debenzoylation / 2: Alkylation / 3: Hydrolysis / 4: Cyclization;

upstream raw materials:

methyl 2-isothiocyanatobenzoate

trimethyl(4-nitrophenyl)stannane

1-benzoyl-4-piperidinecarbonyl chloride

(1-benzoylpiperidin-4-yl)(4-nitrophenyl)methanone

Downstream raw materials:

[¹⁸F]altanaserine

Refernces