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54443-89-9

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Basic Information
CAS No.: 54443-89-9
Name: 1,3-DI-N-BUTYL-2-THIOBARBITURIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 54443-89-9 (1,3-DI-N-BUTYL-2-THIOBARBITURIC ACID)
Formula: C12H20N2O2S
Molecular Weight: 256.369
Synonyms: 4,6(1H,5H)-Pyrimidinedione, 1,3-dibutyldihydro-2-thioxo-;
Density: 1.16 g/cm3
Melting Point: 61-63°C
Boiling Point: 338.3 °C at 760 mmHg
Flash Point: 158.4 °C
Risk Codes: 20/21/22
Safety: 22-36/37
PSA: 72.71000
LogP: 1.80820
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Specification

The 1,3-Dibutyl-2-thiobarbituric acid, with the CAS registry number 54443-89-9, is also known as 4,6(1H,5H)-Pyrimidinedione, 1,3-dibutyldihydro-2-thioxo-. This chemical's molecular formula is C12H20N2O2S and molecular weight is 256.3644. What's more, its systematic name is 1,3-Dibutyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione.

Physical properties about this chemical are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): -0.13; (5)ACD/BCF (pH 5.5): 5.32; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 98.25; (8)ACD/KOC (pH 7.4): 3.36; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.71 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 70.67 cm3; (15)Molar Volume: 220.5 cm3; (16)Polarizability: 28.01×10-24 cm3; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 158.4 °C; (20)Enthalpy of Vaporization: 58.16 kJ/mol; (21)Boiling Point: 338.3 °C at 760 mmHg; (22)Vapour Pressure: 9.92E-05 mmHg at 25 °C.

Uses of 1,3-Dibutyl-2-thiobarbituric acid: it is used to produce other chemicals. For example, it is used to produce 1,3-Dibutyl-2-thioxo-5-(3,5,5-trimethyl-cyclohex-2-enylidene)-dihydro-pyrimidine-4,6-dione. The reaction occurs with reagents Ammonium acetate and Glacial acetic acid. And the solvent is Benzene. In addition, this reaction will occur in the condition of heating. The yield is 50%.

1,3-Dibutyl-2-thiobarbituric acid is used to produce 1,3-Dibutyl-2-thioxo-5-(3,5,5-trimethyl-cyclohex-2-enylidene)-dihydro-pyrimidine-4,6-dione

When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin if swallowed. And do not breathe dust. Therefore, you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1N(C(=S)N(C(=O)C1)CCCC)CCCC
(2) InChI: InChI=1/C12H20N2O2S/c1-3-5-7-13-10(15)9-11(16)14(12(13)17)8-6-4-2/h3-9H2,1-2H3
(3) InChIKey: JNFBSDIDVPDZHB-UHFFFAOYAH