Acetic acid, (4,6-dimethylpyrimidin-2-ylthio)-

Base Information

• Chemical Name: Acetic acid, (4,6-dimethylpyrimidin-2-ylthio)-
• CAS No.: 55749-30-9
• Molecular Formula: C8H10 N2 O2 S
• Molecular Weight: 198.246
• Hs Code.: 2933599090
• European Community (EC) Number: 259-790-2
• NSC Number: 100732
• UNII: E7SVT590VA
• DSSTox Substance ID: DTXSID80204307
• Nikkaji Number: J86.170G
• Wikidata: Q72515631
• ChEMBL ID: CHEMBL1423150
• Mol file: 55749-30-9.mol

Synonyms:55749-30-9;(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-acetic acid;ACETIC ACID, (4,6-DIMETHYLPYRIMIDIN-2-YLTHIO)-;2-((4,6-Dimethylpyrimidin-2-yl)thio)acetic acid;2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetic acid;(4,6-Dimethylpyrimidin-2-ylsulfanyl)acetic acid;2-(Carboxymethylthio)-4,6-dimethylpyrimidine monohydrate;EINECS 259-790-2;NSC 100732;[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid;Acetic acid, (4,6-(dimethylpyrimidin-2-yl)thio)-;BRN 0161800;E7SVT590VA;2-Pyrimidinethioacetic acid, 4,6-dimethyl-;4,6-Dimethylpyrimidin-2-ylmercaptoacetic acid;2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid;NSC-100732;((4,6-Dimethylpyrimidin-2-yl)thio)acetic acid;[(4,6-Dimethylpyrimidin-2-yl)thio]acetic acid;2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid;4-23-00-02482 (Beilstein Handbook Reference);Acetic acid, ((4,6-dimethyl-2-pyrimidinyl)thio)-;Acetic acid, [(4,6-dimethyl-2-pyrimidinyl)thio]-;4,6-((Dimethylpyrimidin-2-yl)mercapto)acetic acid;4,6-[(Dimethylpyrimidin-2-yl)mercapto]acetic acid;NSC100732;UNII-E7SVT590VA;2-(4,6-dimethylpyrimidin-2-ylthio)acetic acid;MLS000097685;(4,6-Dimethyl-Pyrimidin-2-Yl-Sulfanyl)-Acetic Acid;SCHEMBL5717697;CHEMBL1423150;DTXSID80204307;HMS2161I21;HMS3315N18;BBL008436;MFCD00039707;STK395029;AKOS000266769;SB55823;SMR000061714;VS-01910;2-Carboxymethylthio-4,6-dimethylpyrimidine;Acetic acid,6-dimethyl-2-pyrimidinyl)thio]-;BB 0219028;CS-0078666;FT-0608748;[4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid;Acetic acid,6-(dimethylpyrimidin-2-yl)thio]-;EN300-16452;D73953;[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]acetic acid;[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]acetic acid #;2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetic acid;Z55903462;((4,6-DIMETHYL-2-PYRIMIDINYL)THIO)ACETIC ACID;2-((4,6-DIMETHYLPYRIMIDINYL)-2-THIO)ACETIC ACID;ACETIC ACID, 2-((4,6-DIMETHYL-2-PYRIMIDINYL)THIO)-

Chemical Property of Acetic acid, (4,6-dimethylpyrimidin-2-ylthio)-

Chemical Property:

• Appearance/Colour: OFF-WHITE CRYSTALLINE POWDER
• Vapor Pressure: 2.1E-06mmHg at 25°C
• Melting Point: 128-131 °C
• Boiling Point: 378.5°Cat760mmHg
• PKA: 2.86±0.10(Predicted)
• Flash Point: 182.7°C
• PSA: 97.61000
• Density: 1.32g/cm³
• LogP: 1.20580
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 198.04629874
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

98%min ^*data from raw suppliers

(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NC(=N1)SCC(=O)O)C

Technology Process of Acetic acid, (4,6-dimethylpyrimidin-2-ylthio)-

There total 3 articles about Acetic acid, (4,6-dimethylpyrimidin-2-ylthio)- 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: 80.0%

Iodoacetic acid (64-69-7) + 2-mercapto-4,6-dimethyl-pyrimidine hydrochloride (62501-45-5) → 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid (55749-30-9)

Guidance literature:

With potassium hydroxide; In water; for 1h;

DOI:10.1007/BF02464197

Reference yield:

chloroacetic acid (79-11-8) + 4,6-dimethyl-2-meraptopyrimidine (22325-27-5,131321-42-1) → 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid (55749-30-9)

Guidance literature:

With sodium hydroxide; at 20 ℃;

DOI:10.1080/10426500601161049

Reference yield:

chloroacetic acid (79-11-8) + 4,6-dimethyl-pyrimidine-2-thione (22325-27-5) → 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid (55749-30-9)

Guidance literature:

With sodium hydroxide; sodium carbonate;

upstream raw materials:

chloroacetic acid

4,6-dimethyl-pyrimidine-2-thione

Iodoacetic acid

2-mercapto-4,6-dimethyl-pyrimidine hydrochloride