Alkyrom

Base Information

• Chemical Name: Alkyrom
• CAS No.: 5977-35-5
• Molecular Formula: C₁₂H₁₅Cl₂NO₂
• Molecular Weight: 276.163
• NSC Number: 146171
• UNII: 77139CHG44
• DSSTox Substance ID: DTXSID20208501
• Nikkaji Number: J54.425F
• Wikidata: Q27266530
• ChEMBL ID: CHEMBL500806
• Mol file: 5977-35-5.mol

Synonyms:IOB 82;IOB 82, sodium salt;IOB-82;NSC-146171

Chemical Property of Alkyrom

Chemical Property:

• Vapor Pressure: 1.53E-08mmHg at 25°C
• Refractive Index: 1.6070 (estimate)
• Boiling Point: 440.6°C at 760 mmHg
• Flash Point: 220.3°C
• PSA: 40.54000
• Density: 1.302g/cm³
• LogP: 2.97720
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 275.0479841
• Heavy Atom Count: 17
• Complexity: 245

Purity/Quality:

99% ^*data from raw suppliers

IOB-82 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl

Technology Process of Alkyrom

There total 1 articles about Alkyrom 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:

→ 4-methyl-3,3-N,N-bis(2-chloroethyl)aminobenzoic acid (5977-35-5)

Guidance literature:

3-Bis(β-hydroxyethyl)amino-4-methylbenzoesaeuremethylester, SOCl2;

Reference yield:

4-methyl-3,3-N,N-bis(2-chloroethyl)aminobenzoic acid (5977-35-5) → 3β-hydroxy-17β-acetamido-5-androstene-7-one-p-methyl-m-N,N-bis(2-chloroethyl)aminobenzoate

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / benzene / 1 h / Heating

2: 4-dimethylaminopyridine / benzene / Heating

With triethylamine; dmap; In benzene;

DOI:10.1016/S1383-5718(02)00286-3

Reference yield:

4-methyl-3,3-N,N-bis(2-chloroethyl)aminobenzoic acid (5977-35-5) → 3β-hydroxy-7α-aza-B-homo-5-cholesten-7-one-p-methyl-m-N,N-bis(2-chloroethyl)aminobenzoate

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / benzene / 1 h / Heating

2: 4-dimethylaminopyridine / benzene / Heating

With triethylamine; dmap; In benzene;

DOI:10.1016/S1383-5718(02)00286-3

Downstream raw materials:

C₂₄H₂₈Cl₄N₂O₃

3-N,N-bis(2-chloroethyl)amino-4-methyl-benzoyl-chloride

3β-hydroxy-13α-amino-13,17-seco-5-androsten-17-oic-13,17-lactam 4-methyl-3-N,N-bis(2-chloroethyl)aminobenzoate

3α-hydroxy-13α-amino-13,17-seco-5α-androstan-17-oic-13,17-lactam 4-methyl-3-N,N-bis(2-chloroethyl)aminobenzoate