3-Piperidinobenzoic acid

Base Information

• Chemical Name: 3-Piperidinobenzoic acid
• CAS No.: 77940-94-4
• Molecular Formula: C12H15 N O2
• Molecular Weight: 205.257
• Hs Code.: 2933399090
• European Community (EC) Number: 630-123-0
• DSSTox Substance ID: DTXSID30383772
• Wikidata: Q82175566
• Mol file: 77940-94-4.mol

Synonyms:3-Piperidinobenzoic acid;77940-94-4;3-(piperidin-1-yl)benzoic acid;3-Piperidin-1-yl-benzoic acid;3-piperidin-1-ylbenzoic acid;3-(1-Piperidinyl)benzoic acid;1-(3-Carboxyphenyl)piperidine;3-(piperidin-1-yl)benzoicacid;SCHEMBL1517128;DTXSID30383772;CHEBI:195075;FLQRORYAJSTYLT-UHFFFAOYSA-N;HMS1697K12;CDA94094;3-piperidinobenzoic acid, AldrichCPR;BBL011961;MFCD06659081;STK728646;AKOS000101200;PS-3194;SB43333;CS-0217388;FT-0677755;F21177;EN300-7414324;J-513074;Z1341387629

Chemical Property of 3-Piperidinobenzoic acid

Chemical Property:

• Vapor Pressure: 5.76E-07mmHg at 25°C
• Melting Point: 120 °C
• Refractive Index: 1.58
• Boiling Point: 395.5°C at 760 mmHg
• Flash Point: 193°C
• PSA: 40.54000
• Density: 1.178g/cm³
• LogP: 2.44010
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 205.110278721
• Heavy Atom Count: 15
• Complexity: 224

Purity/Quality:

98%Min ^*data from raw suppliers

3-(Piperidin-1-yl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC1)C2=CC=CC(=C2)C(=O)O

Technology Process of 3-Piperidinobenzoic acid

There total 12 articles about 3-Piperidinobenzoic 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: 90.0%

3-piperidin-1-yl-benzoic acid methyl ester (57489-59-5) → 3-(1-Piperidinyl)benzoic acid (77940-94-4)

Guidance literature:

With lithium hydroxide; In 1,4-dioxane; water; at 40 ℃; for 1h;

DOI:10.1021/jm960669+

Reference yield: 90.0%

lithium hydroxide monohydrate + 3-piperidin-1-yl-benzoic acid methyl ester (57489-59-5) → 3-(1-Piperidinyl)benzoic acid (77940-94-4)

Guidance literature:

In 1,4-dioxane; water;

Reference yield:

Methyl 3-aminobenzoate (4518-10-9) → 3-(1-Piperidinyl)benzoic acid (77940-94-4)

Guidance literature:

Multi-step reaction with 6 steps

1: 32 percent / pyridine / CH₂Cl₂ / Ambient temperature

2: 1.) 9-BBN, 2.) 1M aq. NaOH, 27percent aq. H₂O₂ / 1.) THF, RT, 3 h, 2.) THF, 40 deg C, 1 h

3: CBr₄, PPh₃ / CH₂Cl₂ / 2 h / Ambient temperature

4: 1.) NaH, 2.) KI / 1.) DMF, RT, 10 min, 2.) DMF, 70 deg C, 4 h

5: 90 percent / borane-THF complex / tetrahydrofuran / 1 h / Heating

6: 90 percent / LiOH*H₂O / dioxane; H₂O / 1 h / 40 °C

With pyridine; lithium hydroxide; sodium hydroxide; 9-borabicyclo[3.3.1]nonane dimer; borane-THF; carbon tetrabromide; dihydrogen peroxide; sodium hydride; triphenylphosphine; potassium iodide; In tetrahydrofuran; 1,4-dioxane; dichloromethane; water;

DOI:10.1021/jm960669+

upstream raw materials:

1,5-dibromo-pentane

meta-aminobenzoic acid

3-piperidin-1-yl-benzoic acid methyl ester

Methyl 3-aminobenzoate

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