Buniodyl

Base Information

• Chemical Name: Buniodyl
• CAS No.: 1233-53-0
• Molecular Formula: C₁₅H₁₆I₃NO₃
• Molecular Weight: 639.01
• Hs Code.: 2924299090
• Nikkaji Number: J7.468C
• Wikidata: Q20817229
• NCI Thesaurus Code: C83565
• Metabolomics Workbench ID: 149245
• ChEMBL ID: CHEMBL2110636
• Mol file: 1233-53-0.mol

Synonyms:buniodyl;buniodyl sodium salt

Chemical Property of Buniodyl

Chemical Property:

• Vapor Pressure: 2.21E-16mmHg at 25°C
• Melting Point: 105-120 °C
• Boiling Point: 623°Cat760mmHg
• PKA: 4.39±0.23(Predicted)
• Flash Point: 330.6°C
• PSA: 69.89000
• Density: 2.202g/cm³
• LogP: 5.76650
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 638.8264
• Heavy Atom Count: 22
• Complexity: 442

Purity/Quality:

99% ^*data from raw suppliers

BUNAMIODYL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)NC1=C(C=C(C(=C1I)C=C(CC)C(=O)O)I)I
• Isomeric SMILES: CCCC(=O)NC1=C(C=C(C(=C1I)/C=C(\CC)/C(=O)O)I)I

Technology Process of Buniodyl

There total 5 articles about Buniodyl 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:

3-nitro-benzaldehyde (99-61-6) → bunaiod (1233-53-0)

Guidance literature:

Multi-step reaction with 4 steps

1: (nPrCO)2O

2: H₂ / Raney-Ni / methanol

3: ICl, aq. HCl

4: H₂SO₄

With hydrogenchloride; butanoic acid anhydride; sulfuric acid; hydrogen; Iodine monochloride; nickel; In methanol;

Reference yield:

2-(3-Nitro-benzyliden)-buttersaeure (5253-02-1) → bunaiod (1233-53-0)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂ / Raney-Ni / methanol

2: ICl, aq. HCl

3: H₂SO₄

With hydrogenchloride; sulfuric acid; hydrogen; Iodine monochloride; nickel; In methanol;

Reference yield:

2-[(3-aminophenyl)methylene]butyric acid (59150-78-6) → bunaiod (1233-53-0)

Guidance literature:

Multi-step reaction with 2 steps

1: ICl, aq. HCl

2: H₂SO₄

With hydrogenchloride; sulfuric acid; Iodine monochloride;

upstream raw materials:

butanoic acid anhydride

2-(3-Amino-2,4,6-triiod-benzyliden)-buttersaeure

2-(3-Nitro-benzyliden)-buttersaeure

2-[(3-aminophenyl)methylene]butyric acid