Isobarbituric Acid - CAS 496-76-4
Catalog: |
BB026782 |
Product Name: |
Isobarbituric Acid |
CAS: |
496-76-4 |
Synonyms: |
1,3-diazinane-2,4,5-trione; 1,3-diazinane-2,4,5-trione |
IUPAC Name: | 1,3-diazinane-2,4,5-trione |
Description: | A 5-hydroxy derivative of the nucleobase Uracil and an isomer of Barbituric Acid. Studies show that it can form stable base pairs with all four bases in a DNA duplex. It has been used as oxidative DNA damage biomarker in tissue engineered skin. Fluorouracil EP Impurity B. Fluorouracil USP Related Compound B. |
Molecular Weight: | 128.09 |
Molecular Formula: | C4H4N2O3 |
Canonical SMILES: | C1C(=O)C(=O)NC(=O)N1 |
InChI: | InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1H2,(H2,5,6,8,9) |
InChI Key: | FQXOOGHQVPKHPG-UHFFFAOYSA-N |
Boiling Point: | 534.5 °C at 760 mmHg |
Density: | 1.605 g/cm3 |
LogP: | -1.23120 |
GHS Hazard Statement: | H315 (97.73%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (97.73%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 186 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 128.02219199 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 128.02219199 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 75.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -1.2 |
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