1-(3-Pyridinyl)-1,4-butanediol

Base Information

• Chemical Name: 1-(3-Pyridinyl)-1,4-butanediol
• CAS No.: 76014-83-0
• Molecular Formula: C₉H₁₃NO₂
• Molecular Weight: 167.208
• UNII: TA2PTK4KE9
• DSSTox Substance ID: DTXSID20997362
• Nikkaji Number: J492.990J
• Wikidata: Q27156093
• Mol file: 76014-83-0.mol

Synonyms:76014-83-0;1-(3-PYRIDYL)-1,4-BUTANEDIOL;1-(3-Pyridinyl)-1,4-butanediol;1-pyridin-3-ylbutane-1,4-diol;1,4-Butanediol,1-(3-pyridinyl)-;1,4-Butanediol, 1-(3-pyridinyl)-;TA2PTK4KE9;1-(PYRIDIN-3-YL)BUTANE-1,4-DIOL;4-Hydroxy-4-(3-pyridyl)-butanol;4-Hydroxy-4-(3-pyridyl)-butan-1-ol;UNII-TA2PTK4KE9;SCHEMBL2577931;CHEBI:82576;DTXSID20997362;AKOS006276287;FT-0674209;C19582;1-(3-Pyridinyl)-1,4-butanediol (1,4-Diol);Q27156093

Chemical Property of 1-(3-Pyridinyl)-1,4-butanediol

Chemical Property:

• Vapor Pressure: 1.71E-05mmHg at 25°C
• Boiling Point: 349.8°C at 760 mmHg
• Flash Point: 165.4°C
• PSA: 53.35000
• Density: 1.159g/cm³
• LogP: 0.88750
• Storage Temp.: Hygroscopic, Refrigerator, Under Inert Atmosphere
• XLogP3: 0
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 167.094628657
• Heavy Atom Count: 12
• Complexity: 119

Purity/Quality:

98% ^*data from raw suppliers

1-(3-Pyridyl)-1,4-butanediol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CN=C1)C(CCCO)O
• Uses: A metabloite of NNK (Cat. # M325750).

Technology Process of 1-(3-Pyridinyl)-1,4-butanediol

There total 5 articles about 1-(3-Pyridinyl)-1,4-butanediol 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: 96.0%

4-(3-pyridyl)-4-oxobutanol (59578-62-0) → 4-Hydroxy-4-(3-pyridyl)-butanol (76014-83-0)

Guidance literature:

With sodium tetrahydroborate; In methanol; at 0 ℃;

DOI:10.1002/jhet.233

Reference yield:

(R)-1-(pyridin-3-yl)-4-triisopropylsilyloxybutan-1-ol (1205686-83-4) → (R)-1-(pyridin-3-yl)butane-1,4-diol (76014-83-0)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 0 ℃;

DOI:10.1002/jhet.233

Reference yield:

3-pyridinecarboxaldehyde (500-22-1) → 4-Hydroxy-4-(3-pyridyl)-butanol (76014-83-0)

Guidance literature:

upstream raw materials:

3-pyridinecarboxaldehyde

4-(3-pyridyl)-4-oxobutanol

3-Bromopyridine

(R)-1-(pyridin-3-yl)-4-triisopropylsilyloxybutan-1-ol

Refernces

• 1、 Apsunde, Tushar Dattu,Trudell, Mark L.. "Microwave-assisted iridium-catalyzed synthesis of nicotine and anabasine derivatives". . p. 2120 - 2124. Retrieved 2013/08/23.
• 2、 -. "Novel phenylheteroalkylamine derivatives". . . Retrieved 2008/06/13.