5-Heptylpyrimidine-2-carboxylic acid

Base Information

• Chemical Name: 5-Heptylpyrimidine-2-carboxylic acid
• CAS No.: 105343-79-1
• Molecular Formula: C12H18 N2 O2
• Molecular Weight: 222.28352
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID00546054
• Nikkaji Number: J581.418I
• Wikidata: Q82423752
• Mol file: 105343-79-1.mol

Synonyms:5-HEPTYLPYRIMIDINE-2-CARBOXYLIC ACID;105343-79-1;2-Pyrimidinecarboxylic acid, 5-heptyl- (9CI);SCHEMBL9476450;DTXSID00546054;5-HEPTYLPYRIMIDINE-2-CARBOXYLICACID

Chemical Property of 5-Heptylpyrimidine-2-carboxylic acid

Chemical Property:

• PSA: 63.08000
• LogP: 2.68770
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 222.136827821
• Heavy Atom Count: 16
• Complexity: 201

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Heptylpyrimidine-2-carboxylic acid

There total 10 articles about 5-Heptylpyrimidine-2-carboxylic 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: 65.0%

5-Heptyl-2-cyanopyrimidine (81854-77-5) → 5-Heptylpyrimidine-2-carboxylic acid (105343-79-1)

Guidance literature:

With sodium hydroxide; for 8h; Heating;

DOI:10.1007/BF00478133

Reference yield: 15.0%

2-Methyl-5-heptylpyrimidine (105343-82-6) → 5-Heptylpyrimidine-2-carboxylic acid (105343-79-1)

Guidance literature:

With selenium(IV) oxide; In pyridine; at 110 ℃; for 72h;

DOI:10.1007/BF00478133

Reference yield:

pelargonaldehyde diethyl acetal (54815-13-3) → 5-Heptylpyrimidine-2-carboxylic acid (105343-79-1)

Guidance literature:

Multi-step reaction with 6 steps

1: 82 percent

2: 80 percent / CH₃ONa / ethanol / 8 h / Heating

3: 78 percent / aq. 1N NaOH / 5 h / 20 °C

4: 73 percent / 30percent H₂O₂ / acetic acid / 8 h / 70 °C

5: 71 percent / dimethylformamide / 5 h / 100 °C

6: 65 percent / aq. 2N NaOH / 8 h / Heating

With sodium hydroxide; dihydrogen peroxide; sodium methylate; In ethanol; acetic acid; N,N-dimethyl-formamide;

DOI:10.1007/BF00478133

upstream raw materials:

2-Methyl-5-heptylpyrimidine

5-Heptyl-2-cyanopyrimidine

pelargonaldehyde diethyl acetal

2-diethoxymethyl-1,1-diethoxynonane

Downstream raw materials:

p-Cyanophenyl 5-heptylpyrimidine-2-carboxylate

p-Cyanophenyl p-(5-heptylpyrimidinoyl-2-oxy)benzoate

p-Pentylphenyl p-(5-heptylpyrimidinoyl-2-oxy)benzoate