4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

Base Information

• Chemical Name: 4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
• CAS No.: 34662-58-3
• Molecular Formula: C9H6 N2 O3
• Molecular Weight: 190.158
• Hs Code.: 2933990090
• European Community (EC) Number: 844-953-8
• NSC Number: 156831
• DSSTox Substance ID: DTXSID20303121
• Wikidata: Q82048254
• Mol file: 34662-58-3.mol

Synonyms:4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid;34662-58-3;4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;MFCD01794098;NSC156831;Oprea1_829779;SCHEMBL9129179;DTXSID20303121;YGHFAYBPBVHKHY-UHFFFAOYSA-N;HMS1695A04;BBL005198;STK392279;AKOS000145012;CCG-309928;NSC-156831;AM803745;AS-39174;BB 0219114;FT-0728934;EN300-35781;4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylicacid;Z56769168;F2123-0003;4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid, AldrichCPR

Chemical Property of 4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 1.14E-06mmHg at 25°C
• Melting Point: 260 °C (decomp)
• Boiling Point: 375.3°Cat760mmHg
• PKA: -0.70±0.20(Predicted)
• Flash Point: 180.8°C
• PSA: 71.67000
• Density: 1.48g/cm³
• LogP: 0.39270
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 190.03784206
• Heavy Atom Count: 14
• Complexity: 429

Purity/Quality:

97% ^*data from raw suppliers

4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NC=C(C(=O)N2C=C1)C(=O)O

Technology Process of 4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

There total 4 articles about 4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-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: 85.5%

ethyl 4-oxo-4H-pyrido<1,2-a>pyrimidine-3-carboxylate (32092-18-5) → 4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid (34662-58-3)

Guidance literature:

With hydrogenchloride; for 6h; Reflux;

DOI:10.1016/j.bmc.2012.09.008

Reference yield:

3-ethoxy-3-oxo-2-(pyridine-2-yl-aminomethylene)-propanoic acid ethyl ester (39080-52-9) → 4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid (34662-58-3)

Guidance literature:

Multi-step reaction with 2 steps

2: aq. NaOH solution

With sodium hydroxide;

DOI:10.1021/ja01141a079

Reference yield:

2-aminopyridine (504-29-0) → 4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid (34662-58-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 2 h / Reflux

2: diphenylether / 8 h / Reflux

3: hydrogenchloride / 6 h / Reflux

With hydrogenchloride; In diphenylether;

DOI:10.1016/j.bmc.2012.09.008

upstream raw materials:

ethyl 4-oxo-4H-pyrido<1,2-a>pyrimidine-3-carboxylate

3-ethoxy-3-oxo-2-(pyridine-2-yl-aminomethylene)-propanoic acid ethyl ester

2-aminopyridine

Downstream raw materials:

C₁₇H₁₆N₄O₃

C₁₆H₁₃ClN₄O₂

C₂₀H₂₁N₅O₃

3-<(Benzyloxycarbonyl)amino>-4H-pyrido<1,2-a>pyrimidin-4-one