5-(2-Phenyleth-1-Ynyl)Nicotinic Acid

Base Information

• Chemical Name: 5-(2-Phenyleth-1-Ynyl)Nicotinic Acid
• CAS No.: 175203-69-7
• Molecular Formula: C14H9NO2
• Molecular Weight: 223.231
• Hs Code.: 2933399090
• European Community (EC) Number: 672-962-5
• DSSTox Substance ID: DTXSID70381338
• Wikidata: Q82172113
• ChEMBL ID: CHEMBL1324612
• Mol file: 175203-69-7.mol

Synonyms:175203-69-7;5-(2-Phenyleth-1-Ynyl)Nicotinic Acid;5-(Phenylethynyl)nicotinic acid;5-(2-phenylethynyl)pyridine-3-carboxylic acid;5-(Phenylethynyl)pyridine-3-carboxylic acid;CHEMBL1324612;Maybridge1_004925;5-phenylethynyl-pyridine-3-carboxylic acid;5-phenylethynylnicotinic acid;Oprea1_156576;MLS001182047;SCHEMBL834425;5-Phenylethynyl-nicotinic acid;HMS555H19;DTXSID70381338;DXJZBANECHYHRT-UHFFFAOYSA-N;HMS2864I16;5-(Phenyleth-1-ynyl)nicotinic acid;BDBM50129082;MFCD00174055;AKOS004120120;BS-48830;KM 08328;SMR000567758;5-(2-PHENYLETH-1-YNYL)NICOTINICACID;CS-0315102;FT-0619598;3-Pyridinecarboxylicacid,5-(2-phenylethynyl)-;E84496;5-(2-phenyleth-1-ynyl)nicotinic acid, AldrichCPR;A811880;W-206204;KVD

Chemical Property of 5-(2-Phenyleth-1-Ynyl)Nicotinic Acid

Chemical Property:

• Vapor Pressure: 4.89E-09mmHg at 25°C
• Melting Point: 245 °C
• Refractive Index: 1.66
• Boiling Point: 454.1 °C at 760 mmHg
• Flash Point: 228.4 °C
• PSA: 50.19000
• Density: 1.31 g/cm³
• LogP: 2.17960
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 223.063328530
• Heavy Atom Count: 17
• Complexity: 333

Purity/Quality:

98%min ^*data from raw suppliers

5-(2-Phenyleth-1-ynyl)nicotinicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: R36/37/38:
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C#CC2=CC(=CN=C2)C(=O)O

Technology Process of 5-(2-Phenyleth-1-Ynyl)Nicotinic Acid

There total 1 articles about 5-(2-Phenyleth-1-Ynyl)Nicotinic Acid 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: 95.0%

5-(2-phenylethynyl)-3-pyridinecarboxylic acid ethyl ester (175203-65-3) → 5-(phenylethynyl)pyridine-3-carboxylic acid (175203-69-7)

Guidance literature:

5-(2-phenylethynyl)-3-pyridinecarboxylic acid ethyl ester; With methanol; sodium hydroxide; water; at 20 ℃; for 20h;

With hydrogenchloride; water; pH=4;

Reference yield: 100.0%

5-(phenylethynyl)pyridine-3-carboxylic acid (175203-69-7) + furan-2-ylmethanamine (617-89-0) → furan-2-ylmethyl 5-(phenylethynyl)nicotinate

Guidance literature:

With propane-1,3-diyl dinitrite; at 90 ℃; for 0.333333h; under 12929 Torr; Flow reactor;

DOI:10.1021/acs.orglett.7b02231

Reference yield: 85.0%

5-(phenylethynyl)pyridine-3-carboxylic acid (175203-69-7) + diazomethyl-trimethyl-silane (18107-18-1) → methyl 5-(phenylethynyl)nicotinate (866686-69-3)

Guidance literature:

In methanol; diethyl ether; at 0 - 20 ℃; for 2h;

upstream raw materials:

5-(2-phenylethynyl)-3-pyridinecarboxylic acid ethyl ester

Downstream raw materials:

N,N-bis-(tert-butoxycarbonyl)-3-[1-(5-phenylethynyl-pyridine-3-carbonyl)-piperidin-4-yl]-benzylamine

3-[1-(5-phenylethynyl-pyridine-3-carbonyl)-piperidin-4-yl]-benzonitrile

5-(2-phenylethyl)-3-pyridinecarboxylic acid

N,N-bis-(tert-butoxycarbonyl)-3-[1-(5-phenylethyl-pyridine-3-carbonyl)-piperidin-4-yl]-benzylamine

Refernces