(2E)-3-(2-Aminopyrimidin-5-YL)acrylic acid

Base Information

• Chemical Name: (2E)-3-(2-Aminopyrimidin-5-YL)acrylic acid
• CAS No.: 335030-80-3
• Molecular Formula: C₇H₇N₃O₂
• Molecular Weight: 165.151
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID00451634
• Wikidata: Q27467561
• Mol file: 335030-80-3.mol

Synonyms:335030-80-3;(2E)-3-(2-AMINOPYRIMIDIN-5-YL)ACRYLIC ACID;(E)-3-(2-aminopyrimidin-5-yl)prop-2-enoic Acid;(E)-3-(2-aminopyrimidin-5-yl)acrylic acid;(2E)-3-(2-Aminopyrimidin-5-yl)prop-2-enoic acid;(E)-3-(2-Amino-Pyridine-5yl)-Acrylic Acid;SCHEMBL1093070;SCHEMBL1093071;DTXSID00451634;MFCD08059846;AKOS000283944;AKOS025149675;BS-37531;(E)-3-(2-aminopyrimidin-5-yl)acrylicacid;CS-0363074;(2E)-3-(2-Amino-5-pyrimidinyl)acrylic acid;Q27467561;(2E)-3-(2-Aminopyrimidin-5-yl)acrylic acid, AldrichCPR

Chemical Property of (2E)-3-(2-Aminopyrimidin-5-YL)acrylic acid

Chemical Property:

• Vapor Pressure: 2.05E-09mmHg at 25°C
• Boiling Point: 464.2oC at 760 mmHg
• PKA: 2.62±0.10(Predicted)
• Flash Point: 234.5ºC
• PSA: 89.10000
• Density: 1.451g/cm3
• LogP: 0.73780
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 165.053826475
• Heavy Atom Count: 12
• Complexity: 185

Purity/Quality:

98%min ^*data from raw suppliers

(2E)-3-(2-Aminopyrimidin-5-yl)acrylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=NC(=N1)N)C=CC(=O)O
• Isomeric SMILES: C1=C(C=NC(=N1)N)/C=C/C(=O)O
• Uses: (2E)-3-(2-aminopyrimidin-5-yl)acrylic acid is used in preparation of Bicyclic Nitrogen Heterocycles as NAMPT inhibitors for treatment of NAMPT expression-related diseases.

Technology Process of (2E)-3-(2-Aminopyrimidin-5-YL)acrylic acid

There total 2 articles about (2E)-3-(2-Aminopyrimidin-5-YL)acrylic 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%

benzyl (E)-3-(2-aminopyrimidin-5-yl)acrylate (335030-77-8) → (E)-3-(2-aminopyrimidin-5-yl)acrylic acid (335030-80-3)

Guidance literature:

With sodium hydroxide; In methanol; Heating;

DOI:10.1021/jm020050+

Reference yield:

methyl (E)-3-(2-aminopyrimidin-5-yl)acrylate (865139-05-5) → (E)-3-(2-aminopyrimidin-5-yl)acrylic acid (335030-80-3)

Guidance literature:

methyl (E)-3-(2-aminopyrimidin-5-yl)acrylate; With sodium hydroxide; In methanol; water; at 20 ℃; for 2h;

With hydrogenchloride; In methanol; water;

DOI:10.1016/j.ejmech.2011.01.034

upstream raw materials:

benzyl (E)-3-(2-aminopyrimidin-5-yl)acrylate

methyl (E)-3-(2-aminopyrimidin-5-yl)acrylate

Refernces

• 1、 -. "FAB I INHIBITORS". . . Retrieved 2008/06/13.