Benzamide, N-(4-(9-acridinylamino)butyl)-4-(bis(2-chloroethyl)amino)-

Base Information

• Chemical Name: Benzamide, N-(4-(9-acridinylamino)butyl)-4-(bis(2-chloroethyl)amino)-
• CAS No.: 125173-78-6
• Molecular Formula: C₂₈H₃₀Cl₂N₄O
• Molecular Weight: 509.478
• DSSTox Substance ID: DTXSID60154699
• Nikkaji Number: J291.807B
• Wikidata: Q83022003
• ChEMBL ID: CHEMBL17987
• Mol file: 125173-78-6.mol

Synonyms:125173-78-6;Benzamide, N-(4-(9-acridinylamino)butyl)-4-(bis(2-chloroethyl)amino)-;N-[4-(acridin-9-ylamino)butyl]-4-[bis(2-chloroethyl)amino]benzamide;N-(4-(Acridin-9-ylamino)butyl)-4-(bis(2-chloroethyl)amino)benzamide;BRN 3598664;N-(4-(9-Acridinylamino)butyl)-4-(bis(2-chloroethyl)amino)benzamide;CHEMBL17987;DTXSID60154699

Chemical Property of Benzamide, N-(4-(9-acridinylamino)butyl)-4-(bis(2-chloroethyl)amino)-

Chemical Property:

• Vapor Pressure: 1.79E-22mmHg at 25°C
• Boiling Point: 751.6°Cat760mmHg
• PKA: 15.97±0.46(Predicted)
• Flash Point: 408.4°C
• PSA: 60.49000
• Density: 1.278g/cm³
• LogP: 6.10690
• XLogP3: 6.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 508.1796670
• Heavy Atom Count: 35
• Complexity: 602

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCNC(=O)C4=CC=C(C=C4)N(CCCl)CCCl

Technology Process of Benzamide, N-(4-(9-acridinylamino)butyl)-4-(bis(2-chloroethyl)amino)-

There total 8 articles about Benzamide, N-(4-(9-acridinylamino)butyl)-4-(bis(2-chloroethyl)amino)- 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:

methyl 4-benzoate (91645-48-6) → N-[4-(Acridin-9-ylamino)-butyl]-4-[bis-(2-chloro-ethyl)-amino]-benzamide (125173-78-6)

Guidance literature:

Multi-step reaction with 8 steps

1: 79 percent / aq. NaOH / methanol / 2 h / Heating

2: 85 percent / pyridine / 20 h / 20 °C

3: 1.) 1,1'-carbonyldiimidazole / 1.) DMF, 40 deg C, 30 min, 2.) 20 deg C, 11 h

4: methanolic NaOH

5: Et₃N / tetrahydrofuran; CH₂Cl₂ / 0.17 h / 0 °C

6: LiCl / dimethylformamide / 0.08 h / 110 °C

7: HBr/AcOH / 4 h / 20 °C

8: methanol / 24 h / 20 °C

With pyridine; sodium hydroxide; hydrogen bromide; acetic acid; triethylamine; 1,1'-carbonyldiimidazole; lithium chloride; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm00166a015

Reference yield:

4-benzoic acid (117821-33-7) → N-[4-(Acridin-9-ylamino)-butyl]-4-[bis-(2-chloro-ethyl)-amino]-benzamide (125173-78-6)

Guidance literature:

Multi-step reaction with 7 steps

1: 85 percent / pyridine / 20 h / 20 °C

2: 1.) 1,1'-carbonyldiimidazole / 1.) DMF, 40 deg C, 30 min, 2.) 20 deg C, 11 h

3: methanolic NaOH

4: Et₃N / tetrahydrofuran; CH₂Cl₂ / 0.17 h / 0 °C

5: LiCl / dimethylformamide / 0.08 h / 110 °C

6: HBr/AcOH / 4 h / 20 °C

7: methanol / 24 h / 20 °C

With pyridine; sodium hydroxide; hydrogen bromide; acetic acid; triethylamine; 1,1'-carbonyldiimidazole; lithium chloride; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm00166a015

Reference yield:

4-benzoic acid (87971-61-7) → N-[4-(Acridin-9-ylamino)-butyl]-4-[bis-(2-chloro-ethyl)-amino]-benzamide (125173-78-6)

Guidance literature:

Multi-step reaction with 6 steps

1: 1.) 1,1'-carbonyldiimidazole / 1.) DMF, 40 deg C, 30 min, 2.) 20 deg C, 11 h

2: methanolic NaOH

3: Et₃N / tetrahydrofuran; CH₂Cl₂ / 0.17 h / 0 °C

4: LiCl / dimethylformamide / 0.08 h / 110 °C

5: HBr/AcOH / 4 h / 20 °C

6: methanol / 24 h / 20 °C

With sodium hydroxide; hydrogen bromide; acetic acid; triethylamine; 1,1'-carbonyldiimidazole; lithium chloride; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm00166a015

upstream raw materials:

9-methoxyacridine

N-(4-Amino-butyl)-4-[bis-(2-chloro-ethyl)-amino]-benzamide

methyl 4-benzoate

4-benzoic acid