67-52-7
Product Name:
Barbituric acid
Formula:
C4H4N2O3
Synonyms:
2,4,6-Trihydroxypyrimidine;2,4,6-Trihydroxypyrimidine, N,N′-Malonylurea;Barbituric acid;Fluorouracil Impurity A (PhEur);Malonylurea
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Dry Powder |
|---|---|
| Melting Point | 248 °C |
| Solubility | 1.9e-05 mg/mL at 37 °C |
| LogP | -1.47 |
| Collision Cross Section | 112.69 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Chemical Classes | Nitrogen Compounds -> Pyrimidines |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
| Molecular Weight | 128.09 g/mol |
|---|---|
| XLogP3 | -1.5 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 128.02219199 g/mol |
| Monoisotopic Mass | 128.02219199 g/mol |
| Topological Polar Surface Area | 75.3 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 168 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Barbituric acid is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as an allergen and a xenobiotic. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).