2,4(1H,3H)-Pyrimidinedione,5-methyl-, dimer supplier

Name
cyclobuta-dithymidine
EINECS
CAS No. 28806-14-6
Article Data187
CAS DataBase
Density
Solubility
Melting Point
Formula C₁₀H₁₂N₄O₄
Boiling Point 543.2 °C at 760 mmHg
Molecular Weight 252.2267
Flash Point 282.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Thymine,dimer (6CI,7CI,8CI);Thymine-thymine dimer;5-methylpyrimidine-2,4(1H,3H)-dione - 5-methylpyrimidine-2,4-diol (1:1);2,4(1H,3H)-Pyrimidinedione, 5-methyl-, dimer;
PSA 132.48000
LogP 0.39240

2,4(1H,3H)-Pyrimidinedione,5-methyl-, dimer Specification

The 2,4(1H,3H)-Pyrimidinedione,5-methyl-, dimer, with the CAS registry number 28806-14-6, has the systematic name of 5-methylpyrimidine-2,4(1H,3H)-dione - 5-methylpyrimidine-2,4-diol (1:1). And the molecular formula of the chemical is C₁₀H₁₂N₄O₄.

The characteristics of 2,4(1H,3H)-Pyrimidinedione,5-methyl-, dimer are as followings: (1)ACD/LogP: -0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.12; (4)ACD/LogD (pH 7.4): -0.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.57; (8)ACD/KOC (pH 7.4): 20.28; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.62 Å²; (13)Flash Point: 282.3 °C; (14)Enthalpy of Vaporization: 85.23 kJ/mol; (15)Boiling Point: 543.2 °C at 760 mmHg; (16)Vapour Pressure: 2.06E-12 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1\C(=C/NC(=O)N1)C.O=C1\C(=C/NC(=O)N1)C
(2)InChI: InChI=1/2C5H6N2O2/c2*1-3-2-6-5(9)7-4(3)8/h2*2H,1H3,(H2,6,7,8,9)
(3)InChIKey: AFBXRHFIVUFPES-UHFFFAOYAC

Product Name

cyclobuta-dithymidine

2,4(1H,3H)-Pyrimidinedione,5-methyl-, dimer Specification

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