3-(Pyridin-2-yl)benzoic acid

Base Information

• Chemical Name: 3-(Pyridin-2-yl)benzoic acid
• CAS No.: 4467-07-6
• Molecular Formula: C12H9NO2
• Molecular Weight: 199.209
• Hs Code.: 2933399090
• European Community (EC) Number: 803-909-8
• ChEMBL ID: CHEMBL4172180
• DSSTox Substance ID: DTXSID20408908
• Nikkaji Number: J1.159.397F
• Wikidata: Q82214522
• Mol file: 4467-07-6.mol

Synonyms:3-(pyridin-2-yl)benzoic acid;4467-07-6;3-pyrid-2-ylbenzoic acid;3-PYRIDIN-2-YL-BENZOIC ACID;3-pyridin-2-ylbenzoic Acid;3-(2-pyridyl)benzoic acid;3-(2-pyridinyl)benzoic acid;MFCD05864807;3-(pyridin-2-yl)benzoicacid;SCHEMBL207017;YSZC1245;3-(pyridine-2-yl)benzoic acid;CHEMBL4172180;DTXSID20408908;IRXFQXMHMRTLIR-UHFFFAOYSA-N;AMY10371;2,5,5-trimethylthiomorpholin-3-one;3-pyrid-2-ylbenzoic acid, AldrichCPR;AKOS004117326;CS-W003258;FG-0448;NCGC00374191-01;NCGC00374191-02;BP-10253;SY023467;BB 0222815;FT-0648282;EN300-745641;F1917-5687

Chemical Property of 3-(Pyridin-2-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 2.01E-07mmHg at 25°C
• Melting Point: 207 °C
• Refractive Index: 1.613
• Boiling Point: 409 °C at 760 mmHg
• PKA: 3.49±0.10(Predicted)
• Flash Point: 201.1 °C
• PSA: 50.19000
• Density: 1.241 g/cm³
• LogP: 2.44680
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.063328530
• Heavy Atom Count: 15
• Complexity: 230

Purity/Quality:

98%min ^*data from raw suppliers

3-Pyridin-2-ylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=NC(=C1)C2=CC(=CC=C2)C(=O)O

Technology Process of 3-(Pyridin-2-yl)benzoic acid

There total 11 articles about 3-(Pyridin-2-yl)benzoic 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: 93.0%

3-pyridin-2-yl-benzoic acid methyl ester (98061-20-2) → 3-(pyridin-2-yl)benzoic acid (4467-07-6)

Guidance literature:

With water; sodium hydroxide; In methanol; at 20 ℃; for 3h;

Reference yield: 91.0%

2-pyridineboronic acid N-phenyldiethanolamine ester (1432795-28-2,662138-96-7) + m-bromobenzoic acid (585-76-2) → 3-(pyridin-2-yl)benzoic acid (4467-07-6)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate; In 1,4-dioxane; water; at 95 ℃; Inert atmosphere;

DOI:10.1016/j.ejmech.2017.12.085

Reference yield: 85.0%

2-bromo-pyridine (109-04-6) + 3-Carboxyphenylboronic acid (25487-66-5) → 3-(pyridin-2-yl)benzoic acid (4467-07-6)

Guidance literature:

With potassium carbonate; bis-triphenylphosphine-palladium(II) chloride; In water; acetonitrile; at 100 ℃; for 24h; Inert atmosphere;

upstream raw materials:

2-bromo-pyridine

3-Carboxyphenylboronic acid

meta-bromotoluene

2-(m-tolyl)pyridine

Downstream raw materials:

C₁₄H₁₄N₂O₂

C₁₄H₁₃ClN₂O

1-(2-oxazolinyl)-3-(2-pyridyl)benzene

C₁₄H₁₁ClHgN₂O

Refernces

• 1、 Bi, Xiaoyang,Chen, Kaixian,Chen, Yu,Ding, Hong,Jiang, Hao,Jiang, Hualiang,Lu, Tian,Lu, Wenchao,Luo, Cheng,Sun, Zhongya,Xu, Pan,Zhang, Fengcai,Zhang, Naixia,Zhou, Bing. "Design, synthesis, and biological evaluation of tetrahydroquinolin derivatives as potent inhibitors of CBP bromodomain". supporting information. . Retrieved 2020/06/21.
• 2、 Akhter, Sundus,Lund, Bjarte Aarmo,Ismael, Aya,Langer, Manuel,Isaksson, Johan,Christopeit, Tony,Leiros, Hanna-Kirsti S.,Bayer, Annette. "A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design". supporting information. p. 634 - 648. Retrieved 2018/01/19.