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59989-18-3

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Basic Information
CAS No.: 59989-18-3
Name: 2,4(1H,3H)-Pyrimidinedione, 5-ethynyl- (9CI)
Article Data: 14
Molecular Structure:
Molecular Structure of 59989-18-3 (2,4(1H,3H)-Pyrimidinedione, 5-ethynyl- (9CI))
Formula: C6H4N2O2
Molecular Weight: 136.11
Synonyms: 5-Ethynyluracil;776C85;Eniluracil;NSC 687296;
Density: 1.39 g/cm3
Melting Point: 320° (dec)
PSA: 65.72000
LogP: -0.95550
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Specification

The 2, 4(1H, 3H)-Pyrimidinedione, 5-ethynyl-, with the CAS registry number of 59989-18-3, is also known as 2, 4(1H, 3H)-Pyrimidinedione, 5-ethynyl- (9CI). It belongs to the product category of Pyrimidine. This chemical's molecular formula is C6H4N2O2 and molecular weight is 136.10816. What's more, its IUPAC name is 5-Ethynyl-1H-pyrimidine-2, 4-dione. This chemical's classification codes are Antineoplastic [adjunct]; Enzyme Inhibitors.

Physical properties about 2, 4(1H, 3H)-Pyrimidinedione, 5-ethynyl- are: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): -0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.88; (8)ACD/KOC (pH 7.4): 17.41; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.62 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 32.8 cm3; (15)Molar Volume: 97.2 cm3; (16)Surface Tension: 60.1 dyne/cm; (17)Density: 1.39 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1C(\C#C)=C/NC(=O)N1
(2) InChI: InChI=1/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)
(3) InChIKey: JOZGNYDSEBIJDH-UHFFFAOYAN