9-Acridinamine, N-(5-((4-(bis(2-chloroethyl)amino)phenyl)thio)pentyl)-

Base Information

• Chemical Name: 9-Acridinamine, N-(5-((4-(bis(2-chloroethyl)amino)phenyl)thio)pentyl)-
• CAS No.: 125173-76-4
• Molecular Formula: C28H31 Cl2 N3 S
• Molecular Weight: 512.54
• DSSTox Substance ID: DTXSID40154697
• Nikkaji Number: J291.805F
• Wikidata: Q83022001
• ChEMBL ID: CHEMBL275431
• Mol file: 125173-76-4.mol

Synonyms:125173-76-4;9-Acridinamine, N-(5-((4-(bis(2-chloroethyl)amino)phenyl)thio)pentyl)-;N-[5-[4-[bis(2-chloroethyl)amino]phenyl]sulfanylpentyl]acridin-9-amine;BRN 3598300;N-(5-((4-(Bis(2-chloroethyl)amino)phenyl)thio)pentyl)-9-acridinamine;N-(9-Acridinyl)-5-(4-(N,N-bis(2-chloroethyl))aminophenyl)thiopentanamine;CHEMBL275431;DTXSID40154697

Chemical Property of 9-Acridinamine, N-(5-((4-(bis(2-chloroethyl)amino)phenyl)thio)pentyl)-

Chemical Property:

• Vapor Pressure: 1.56E-19mmHg at 25°C
• Boiling Point: 701.6°C at 760 mmHg
• Flash Point: 378.1°C
• PSA: 56.69000
• Density: 1.26g/cm³
• LogP: 7.46840
• XLogP3: 8.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 511.1615746
• Heavy Atom Count: 34
• Complexity: 532

Purity/Quality:

N-(5-((4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)THIO)PENTYL)-9-ACRIDINAMINE 95.00% ^*data from reagent 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)NCCCCCSC4=CC=C(C=C4)N(CCCl)CCCl

Technology Process of 9-Acridinamine, N-(5-((4-(bis(2-chloroethyl)amino)phenyl)thio)pentyl)-

There total 9 articles about 9-Acridinamine, N-(5-((4-(bis(2-chloroethyl)amino)phenyl)thio)pentyl)- 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: 60.0%

9-methoxyacridine (10228-90-7) + [4-(5-Amino-pentylsulfanyl)-phenyl]-bis-(2-chloro-ethyl)-amine (125173-98-0) → Acridin-9-yl-(5-{4-[bis-(2-chloro-ethyl)-amino]-phenylsulfanyl}-pentyl)-amine (125173-76-4)

Guidance literature:

In methanol; at 20 ℃; for 24h;

DOI:10.1021/jm00166a015

Reference yield:

methyl 6-bromohexanoate (14273-90-6) → Acridin-9-yl-(5-{4-[bis-(2-chloro-ethyl)-amino]-phenylsulfanyl}-pentyl)-amine (125173-76-4)

Guidance literature:

Multi-step reaction with 8 steps

1: 99 percent / methanol / 1.5 h / Heating

2: H₂ / Pd/C / methanol / 17 h

3: 27 percent / AcOH / CH₂Cl₂ / 72 h / 20 °C

4: SOCl₂ / 1,2-dichloro-ethane; dimethylformamide / 0.42 h / Heating

5: 90 percent / conc. HCl / 1 h / 90 °C

6: Et₃N / acetone / 0.25 h / 0 °C

7: 1.) NaN₃, 2.) 8 M HCl / 1.) Me₂CO, H₂O, 0 deg C, 30 min, 2.) reflux, 10 min

8: 60 percent / methanol / 24 h / 20 °C

With hydrogenchloride; thionyl chloride; sodium azide; hydrogen; acetic acid; triethylamine; palladium on activated charcoal; In methanol; dichloromethane; 1,2-dichloro-ethane; N,N-dimethyl-formamide; acetone;

DOI:10.1021/jm00166a015

Reference yield:

methyl 6-<(4-nitrophenyl)thio>hexanoate (125173-93-5) → Acridin-9-yl-(5-{4-[bis-(2-chloro-ethyl)-amino]-phenylsulfanyl}-pentyl)-amine (125173-76-4)

Guidance literature:

Multi-step reaction with 7 steps

1: H₂ / Pd/C / methanol / 17 h

2: 27 percent / AcOH / CH₂Cl₂ / 72 h / 20 °C

3: SOCl₂ / 1,2-dichloro-ethane; dimethylformamide / 0.42 h / Heating

4: 90 percent / conc. HCl / 1 h / 90 °C

5: Et₃N / acetone / 0.25 h / 0 °C

6: 1.) NaN₃, 2.) 8 M HCl / 1.) Me₂CO, H₂O, 0 deg C, 30 min, 2.) reflux, 10 min

7: 60 percent / methanol / 24 h / 20 °C

With hydrogenchloride; thionyl chloride; sodium azide; hydrogen; acetic acid; triethylamine; palladium on activated charcoal; In methanol; dichloromethane; 1,2-dichloro-ethane; N,N-dimethyl-formamide; acetone;

DOI:10.1021/jm00166a015

upstream raw materials:

9-methoxyacridine

[4-(5-Amino-pentylsulfanyl)-phenyl]-bis-(2-chloro-ethyl)-amine

methyl 6-bromohexanoate

methyl 6-(4-aminophenylsulfanyl)hexanoate

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