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29571-39-9

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Basic Information
CAS No.: 29571-39-9
Name: ethyl 2-(4-hydroxy-2-mercaptopyrimidin-5-yl)acetate
Molecular Structure:
Molecular Structure of 29571-39-9 (ethyl 2-(4-hydroxy-2-mercaptopyrimidin-5-yl)acetate)
Formula: C8H10N2O3S
Molecular Weight: 214.245
Synonyms: 5-Pyrimidineaceticacid, 4-hydroxy-2-mercapto-, ethyl ester (7CI,8CI);NSC 123141;1-(2-Hydroxyethyl)-4-methylpiperazine;
Density: 1.36 g/cm3
Melting Point: 179-180℃
PSA: 107.04000
LogP: 0.53810
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Specification

The IUPAC name of this chemical is ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate. With the CAS registry number 29571-39-9, it is also named as 5-pyrimidineacetic acid, 4-hydroxy-2-mercapto-, ethyl ester; 1,3-Diaza-5,6-dedihydrocyclohexan-4-one-2-thione-5-aceticacid, ethyl(ester). The formula is C8H10N2O3S and molecular weight is 214.2416.

The other characteristics of Ethyl (4-hydroxy-2-sulfanylpyrimidin-5-yl)acetate can be summarized as: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 2.29; (6)ACD/BCF (pH 7.4): 1.59; (7)ACD/KOC (pH 5.5): 62.87; (8)ACD/KOC (pH 7.4): 43.65; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 53.11 cm3; (14)Molar Volume: 156.8 cm3; (15)Polarizability: 21.05×10-24 cm3; (16)Surface Tension: 61 dyne/cm; (17)Rotatable Bond Count: 4; (18)Tautomer Count: 9; (19)Exact Mass: 214.041213; (20)MonoIsotopic Mass: 214.041213; (21)Topological Polar Surface Area: 99.5; (22)Heavy Atom Count: 14; (23)Complexity: 312.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C1\C(=C/NC(=S)N1)CC(=O)OCC
2. InChI:InChI=1/C8H10N2O3S/c1-2-13-6(11)3-5-4-9-8(14)10-7(5)12/h4H,2-3H2,1H3,(H2,9,10,12,14) 
3. InChIKey:AZQJLAUOZFTBTH-UHFFFAOYAC