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25628-75-5

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Basic Information
CAS No.: 25628-75-5
Name: 2-ethylthymine
Molecular Structure:
Molecular Structure of 25628-75-5 (2-ethylthymine)
Formula: C7H10N2O2
Molecular Weight: 154.169
Synonyms: 4(1H)-Pyrimidinone,2-ethoxy-5-methyl- (9CI);4(3H)-Pyrimidinone, 2-ethoxy-5-methyl- (8CI);2-Ethoxy-5-methyl-4(1H)-pyrimidinone;O2-Ethylthymine;
Density: 1.2 g/cm3
Boiling Point: 222 °C at 760 mmHg
Flash Point: 88.1 °C
PSA: 58.20000
LogP: 1.29040
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Specification

The 4(3H)-Pyrimidinone,2-ethoxy-5-methyl-, with the CAS registry number 25628-75-5, is also known as 2-Ethoxy-5-methylpyrimidin-4(3H)-one. This chemical's molecular formula is C7H10N2O2 and molecular weight is 154.1665. What's more, its IUPAC name is called 2-Ethoxy-5-methyl-1H-pyrimidin-6-one.

Physical properties about 4(3H)-Pyrimidinone,2-ethoxy-5-methyl- are: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.8; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 2.4; (6)ACD/BCF (pH 7.4): 2.23; (7)ACD/KOC (pH 5.5): 65.05; (8)ACD/KOC (pH 7.4): 60.42; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.9 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 40.23 cm3; (15)Molar Volume: 128 cm3; (16)Surface Tension: 38.5 dyne/cm; (17)Density: 1.2 g/cm3; (18)Flash Point: 88.1 °C; (19)Enthalpy of Vaporization: 45.84 kJ/mol; (20)Boiling Point: 222 °C at 760 mmHg; (21)Vapour Pressure: 0.104 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1/C(=C\N=C(\OCC)N1)C
(2) InChI: InChI=1/C7H10N2O2/c1-3-11-7-8-4-5(2)6(10)9-7/h4H,3H2,1-2H3,(H,8,9,10)
(3) InChIKey: OHQPGIMLIAEFMM-UHFFFAOYAR