Name: 4-AMINO-5-CARBOXY-2-ETHYL-MERCAPTOPYRIMIDINE
SKU: 89853-87-2

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Basic Information

Molecular Structure:
CAS No.:	89853-87-2
Name:	4-AMINO-5-CARBOXY-2-ETHYL-MERCAPTOPYRIMIDINE

Formula:	C₇H₉N₃O₂S
Molecular Weight:	199.23
Synonyms:	4-Amino-2-ethylsulfanylpyrimidine-5-carboxylicacid;4-Amino-2-ethylthiopyrimidine-5-carboxylic acid;NSC 122014;
Density:	1.45 g/cm³
Melting Point:	242-244 °C
Boiling Point:	431.8 °C at 760 mmHg
Flash Point:	214.9 °C
Appearance:	off-white solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	114.40000
LogP:	1.45020

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Specification

The 5-Pyrimidinecarboxylicacid, 4-amino-2-(ethylthio)-, with the CAS registry number 89853-87-2, is also known as 4-Amino-5-carboxy-2-ethyl-mercaptopyrimidine. It belongs to the product categories of Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides; Sulfur & Selenium Compounds; Biochemicals and Reagents; Nucleoside Analogs; Nucleosides, Nucleotides, Oligonucleotides. This chemical's molecular formula is C₇H₉N₃O₂S and molecular weight is 199.23. What's more, its IUPAC name is 4-Amino-2-ethylsulfanylpyrimidine-5-carboxylic acid. In addition, it must be stored at - 20 °C.

Physical properties about 5-Pyrimidinecarboxylicacid, 4-amino-2-(ethylthio)- are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 80.62 Å²; (11)Index of Refraction: 1.643; (12)Molar Refractivity: 49.51 cm³; (13)Molar Volume: 136.8 cm³; (14)Polarizability: 19.62×10^-24 cm³; (15)Surface Tension: 85.1 dyne/cm; (16)Density: 1.45 g/cm³; (17)Flash Point: 214.9 °C; (18)Enthalpy of Vaporization: 72.46 kJ/mol; (19)Boiling Point: 431.8 °C at 760 mmHg; (20)Vapour Pressure: 3.2E-08 mmHg at 25 °C.

Uses of 5-Pyrimidinecarboxylicacid, 4-amino-2-(ethylthio)-: 1.) it can be used as an intermediate in the preparation of CDK inhibitors; 2.) it is used to produce other chemicals. For example, it is used to produce 7-Ethylsulfanyl-2-o-tolyl-pyrimido[4, 5-d][1, 3]oxazin-4-one. The reaction needs reagent Et₃N and solvent Dimethylformamide. The reaction time is 24 hours with reaction temperature of 20 °C. The yield is about 33 %.

The 5-Pyrimidinecarboxylicacid, 4-amino-2-(ethylthio)- can react with 2-Methyl-benzoyl chloride to get 7-Ethylsulfanyl-2-o-tolyl-pyrimido[4, 5-d][1, 3]oxazin-4-one.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cnc(SCC)nc1N
(2) InChI: InChI=1/C7H9N3O2S/c1-2-13-7-9-3-4(6(11)12)5(8)10-7/h3H,2H2,1H3,(H,11,12)(H2,8,9,10)
(3) InChIKey: TYAKXNHFMATCHA-UHFFFAOYAI