Basic Information | Post buying leads | Suppliers |
Name |
Ethyl 2-(4-hydroxy-2-mercaptopyrimidin-5-yl)acetate |
EINECS | N/A |
CAS No. | 29571-39-9 | Density | 1.36 g/cm3 |
PSA | 107.04000 | LogP | 0.53810 |
Solubility | N/A | Melting Point |
179-180℃ |
Formula | C8H10N2O3S | Boiling Point | N/A |
Molecular Weight | 214.245 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
5-Pyrimidineaceticacid, 4-hydroxy-2-mercapto-, ethyl ester (7CI,8CI);NSC 123141;1-(2-Hydroxyethyl)-4-methylpiperazine; |
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