Albutoin

Base Information

• Chemical Name: Albutoin
• CAS No.: 830-89-7
• Molecular Formula: C10H16 N2 O S
• Molecular Weight: 212.316
• Hs Code.: 2933990090
• European Community (EC) Number: 820-593-7
• UNII: 475NGR2DC1
• DSSTox Substance ID: DTXSID0022565
• Nikkaji Number: J7.130G
• Wikipedia: Albutoin
• Wikidata: Q27259014
• NCI Thesaurus Code: C90706
• Metabolomics Workbench ID: 144477
• ChEMBL ID: CHEMBL327235
• Mol file: 830-89-7.mol

Synonyms:albutoin

Chemical Property of Albutoin

Chemical Property:

• Vapor Pressure: 0.00516mmHg at 25°C
• Melting Point: 210-211°
• Refractive Index: 1.5650 (estimate)
• Boiling Point: 275.2°C at 760 mmHg
• Flash Point: 120.3°C
• PSA: 71.47000
• Density: 1.12g/cm³
• LogP: 1.08860
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 212.09833431
• Heavy Atom Count: 14
• Complexity: 263

Purity/Quality:

Albutoin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1C(=O)N(C(=S)N1)CC=C
• Uses: Fog inhibitor in photography.

Technology Process of Albutoin

There total 6 articles about Albutoin 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:

C20H31N5O5S → 3-allyl-5-isobutyl-2-thioxo-imidazolidin-4-one (830-89-7) + 3'-amino-3'-deoxythymidine (52450-18-7)

Guidance literature:

With water; In aq. buffer; at 37 ℃; for 24h; pH=6.5; pH-value; Time; Kinetics;

DOI:10.1021/acs.bioconjchem.8b00885

Reference yield:

C37H45N3O12S → doxorubicin (23214-92-8) + 3-allyl-5-isobutyl-2-thioxo-imidazolidin-4-one (830-89-7)

Guidance literature:

With water; In aq. buffer; at 37 ℃; for 20h; pH=6.5; pH-value; Kinetics;

DOI:10.1021/acs.bioconjchem.8b00885

Reference yield:

LEUCINE (328-39-2,21675-61-6,25248-98-0,70-45-1) → 3-allyl-5-isobutyl-2-thioxo-imidazolidin-4-one (830-89-7)

Guidance literature:

Multi-step reaction with 4 steps

1: pyridine / water

2: triethylamine; dacarbazine / dichloromethane

3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 8 h

4: water / aq. buffer / 20 h / 37 °C / pH 6.5

With pyridine; water; dacarbazine; triethylamine; N-ethyl-N,N-diisopropylamine; In dichloromethane; water; N,N-dimethyl-formamide;

DOI:10.1021/acs.bioconjchem.8b00885

upstream raw materials:

N-allyl isothiocyanate

LEUCINE

Refernces