4-(5-Heptylpyrimidin-2-yl)benzoic acid

Base Information

• Chemical Name: 4-(5-Heptylpyrimidin-2-yl)benzoic acid
• CAS No.: 59855-01-5
• Molecular Formula: C18H22N2O2
• Molecular Weight: 298.385
• ChEMBL ID: CHEMBL471423
• DSSTox Substance ID: DTXSID80548854
• Wikidata: Q82427690
• Mol file: 59855-01-5.mol

Synonyms:4-(5-heptylpyrimidin-2-yl)benzoic acid;59855-01-5;CHEMBL471423;4-(5-HEPTYL-PYRIMIDIN-2-YL)-BENZOIC ACID;SCHEMBL4186000;DTXSID80548854;OJBZABCNFYYKGZ-UHFFFAOYSA-N;BDBM50413268;p-(5-heptyl-2-pyrimidinyl)benzoic acid;4-(5-heptylpyrimidin-2-yl)-benzoic acid

Chemical Property of 4-(5-Heptylpyrimidin-2-yl)benzoic acid

Chemical Property:

• PSA: 63.08000
• LogP: 4.35470
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 298.168127949
• Heavy Atom Count: 22
• Complexity: 319

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C(=O)O

Technology Process of 4-(5-Heptylpyrimidin-2-yl)benzoic acid

There total 4 articles about 4-(5-Heptylpyrimidin-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: 85.0%

5-n-heptyl-2-(4-cyanophenyl)-pyrimidine (59854-97-6) → 4-(5-n-heptylpyrimidin-2-yl)-benzoic acid (59855-01-5)

Guidance literature:

5-n-heptyl-2-(4-cyanophenyl)-pyrimidine; With sulfuric acid; water; acetic acid; at 120 ℃; for 8h;

With sodium hydroxide; In water;

With hydrogenchloride; water;

Reference yield:

methyl p-(5-heptylpyrimidyl)-benzoate (109233-69-4) → 4-(5-n-heptylpyrimidin-2-yl)-benzoic acid (59855-01-5)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 6h; Yield given; Heating;

DOI:10.1007/BF00486678

Reference yield:

2-heptyl-3-dimethylaminoacrolein (57202-66-1) → 4-(5-n-heptylpyrimidin-2-yl)-benzoic acid (59855-01-5)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium methoxide / ethanol / 5 h / Heating

2: 10percent NaOH / ethanol; H₂O / 6 h / Heating

With sodium hydroxide; sodium methylate; In ethanol; water;

DOI:10.1007/BF00486678

upstream raw materials:

methyl p-(5-heptylpyrimidyl)-benzoate

5-n-heptyl-2-(4-cyanophenyl)-pyrimidine

2-heptyl-3-dimethylaminoacrolein

4-amidinobenzoic acid methyl ester hydrochloride

Downstream raw materials:

(S)-1-(benzyloxycarbonyl)-2-methylpropyl 4-(5-heptylpyrimidin-2-yl)benzoate

4-(5-Heptyl-pyrimidin-2-yl)-benzoyl chloride

C₃₆H₄₀N₂O₄

C₃₂H₂₉N₃O₄