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Name |
4,5-Pyrimidinedicarboxylic acid (9CI) |
EINECS | N/A |
CAS No. | 54001-63-7 | Density | 1.665 g/cm3 |
PSA | 100.38000 | LogP | -0.12700 |
Solubility | N/A | Melting Point |
N/A |
Formula | C6H4N2O4 | Boiling Point | 454.8 °C at 760 mmHg |
Molecular Weight | 168.10696 | Flash Point | 228.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Pyrimidine-4,5-dicarboxylic acid; |
Article Data | 2 |
The 4, 5-Pyrimidinedicarboxylic acid (9CI), with the CAS registry number 54001-63-7, is also known as 4, 5-Pyrimidinedicarboxylic acid. It belongs to the product categories of Pyrimidine; Pharmacetical. This chemical's molecular formula is C6H4N2O4 and molecular weight is 168.10696. What's more, its IUPAC name is Pyrimidine-4, 5-dicarboxylic acid.
Physical properties about 4, 5-Pyrimidinedicarboxylic acid (9CI) are: (1)ACD/LogP: -1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 78.38 Å2; (11)Index of Refraction: 1.638; (12)Molar Refractivity: 36.29 cm3; (13)Molar Volume: 100.9 cm3; (14)Polarizability: 14.38×10-24 cm3; (15)Surface Tension: 100.7 dyne/cm; (16)Density: 1.665 g/cm3; (17)Flash Point: 228.8 °C; (18)Enthalpy of Vaporization: 75.28 kJ/mol; (19)Boiling Point: 454.8 °C at 760 mmHg; (20)Vapour Pressure: 4.63E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1c(ncnc1)C(=O)O
(2) InChI: InChI=1/C6H4N2O4/c9-5(10)3-1-7-2-8-4(3)6(11)12/h1-2H,(H,9,10)(H,11,12)
(3) InChIKey: HZMKWGOYWYBPRV-UHFFFAOYAN