2-(Carboxymethylthio)-4-methylpyrimidine

Base Information

• Chemical Name: 2-(Carboxymethylthio)-4-methylpyrimidine
• CAS No.: 46118-95-0
• Molecular Formula: C7H8N2O2S
• Molecular Weight: 184.219
• Hs Code.: 2933599090
• European Community (EC) Number: 256-253-4
• NSC Number: 164942
• DSSTox Substance ID: DTXSID00196730
• Nikkaji Number: J1.200.758B
• Wikidata: Q83069744
• ChEMBL ID: CHEMBL1339207
• Mol file: 46118-95-0.mol

Synonyms:46118-95-0;2-(Carboxymethylthio)-4-methylpyrimidine;2-((4-methylpyrimidin-2-yl)thio)acetic acid;2-(4-methylpyrimidin-2-yl)sulfanylacetic acid;2-Carboxymethylthio-4-methylpyrimidine;((4-Methylpyrimidin-2-yl)thio)acetic acid;EINECS 256-253-4;[(4-methylpyrimidin-2-yl)sulfanyl]acetic acid;[(4-methylpyrimidin-2-yl)thio]acetic acid;Acetic acid, ((4-methyl-2-pyrimidinyl)thio)-;Acetic acid, [(4-methyl-2-pyrimidinyl)thio]-;NSC164942;2-(4-methylpyrimidin-2-ylthio)acetic acid;2-(Carboxymethylmercapto)-4-methylpyrimidine;2-[(4-methylpyrimidin-2-yl)sulfanyl]acetic acid;MLS000097867;SCHEMBL759274;CHEMBL1339207;DTXSID00196730;HMS1769O21;HMS2456I05;MFCD00023244;STK107482;AKOS000267774;NSC 164942;NSC-164942;SB56794;AS-66041;SMR000060005;[(4-Methyl-2-pyrimidinyl)thio]acetic acid;Boc-D-PhenylalanineN-hydroxysuccinimideester;2-((4-methylpyrimidin-2-yl)thio)aceticacid;CS-0078765;FT-0611654;S-(6-Methyl-2-pyrimidinyl)thioglycollic acid;E81012;[(4-Methyl-2-pyrimidinyl)sulfanyl]acetic acid #;Z55903468

Chemical Property of 2-(Carboxymethylthio)-4-methylpyrimidine

Chemical Property:

• Appearance/Colour: LIGHT YELLOW FINE CRYSTALLINE POWDER
• Vapor Pressure: 4.8E-06mmHg at 25°C
• Melting Point: 187-192 °C
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 367.4 °C at 760 mmHg
• PKA: 3.17±0.10(Predicted)
• Flash Point: 176 °C
• PSA: 88.38000
• Density: 1.37 g/cm³
• LogP: 0.96170
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 184.03064868
• Heavy Atom Count: 12
• Complexity: 166

Purity/Quality:

98%min ^*data from raw suppliers

2-(Ccarboxymethylthio)-4-methylpyrimidine ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=NC=C1)SCC(=O)O

Technology Process of 2-(Carboxymethylthio)-4-methylpyrimidine

There total 2 articles about 2-(Carboxymethylthio)-4-methylpyrimidine 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:

chloroacetic acid (79-11-8) + 2-mercapto-6-methylpyrimidine (35071-17-1,774119-15-2) → (4-methyl-pyrimidin-2-ylsulfanyl)-acetic acid (46118-95-0)

Guidance literature:

With sodium hydroxide; at 20 ℃;

DOI:10.1080/10426500601161049

Reference yield:

sodium monochloroacetic acid (3926-62-3) → (4-methyl-pyrimidin-2-ylsulfanyl)-acetic acid (46118-95-0)

Guidance literature:

With sodium hydroxide;

Reference yield: 66.0%

(4-methyl-pyrimidin-2-ylsulfanyl)-acetic acid (46118-95-0) + dimethyl zinc(II) (544-97-8) → 2,4-dimethylpyrimidine (14331-54-5)

Guidance literature:

With bis(methyldiphenylphosphine)nickel(II) chloride; In tetrahydrofuran; at 50 ℃; for 8h;

DOI:10.1021/ja991654e

upstream raw materials:

sodium monochloroacetic acid

chloroacetic acid

2-mercapto-6-methylpyrimidine

Downstream raw materials:

2,4-dimethylpyrimidine