Basic information
- CAS
496-76-4- Standard SMILES
O=C1NCC(=O)C(=O)N1- InChIKey
FQXOOGHQVPKHPG-UHFFFAOYSA-N- Molecular formula
- C4H4N2O3
- Average molar mass
- 128.09 g/mol
- Monoisotopic mass
- 128.02219199
Overview
used in treatment of colonic adenocarcinoma
Names & identifiers
- Preferred name
- Isobarbituric acid
- IUPAC
- 1,3-diazinane-2,4,5-trione
- English name
- Isobarbituric acid
- Molecular formula
- C4H4N2O3
- Molecular weight
- 128.09
Names & synonyms
496-76-4Dihydropyrimidine-2,4,5(3H)-trione2,4,5(3H)-Pyrimidinetrione, dihydro-438WJI1S49NSC-95958NSC-90431DTXSID40964293RefChem:791566DTXCID601837068207-829-95-hydroxypyrimidine-2,4(1H,3H)-dione5-Hydroxyuracil
Show more names
5-hydroxyisouracilIsobarbituricAcid>Fluorouracil EP Impurity B2,4,6-ThihydroxypyriMidineDihydropyrimidine-2,4,5(3H)Fluorouracil impurity B CRS2,4,5-Trihydroxypyrimidine,98%
CHEBI:29115Isobarbituric acid1,3-diazinane-2,4,5-trioneFluorouracil EP Impurity BMFCD00082987Dihydropyrimidine-2,4,5(3H)-trione (Isobarbituric Acid; 5-Hydroxyuracil)NSC 95958Dihydro-2,4,5(3H)-pyrimidinetrione
Database identifiers
- CAS
496-76-4- PubChem CID
- 96994
- UNII
- 438WJI1S49
- EC Number
- 207-829-9
- Nikkaji
- J27.896C
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 300 °C · >300 °C (dec.)(lit.)
- Density
- 1.455 · 1.455±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO (Sparingly), Methanol (Sparingly).
- pka
- 8.25 · 8.25±0.20(Predicted)
- form
- crystalline
- color
- light yellow
- BRN
- 127205 · 127205
- Major Application
- forensics and toxicologypharmaceutical (small molecule)veterinary
- InChI
- 1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1H2,(H2,5,6,8,9)
- InChIKey
- FQXOOGHQVPKHPG-UHFFFAOYSA-N
- SMILES
- O=C1CNC(=O)NC1=O
- FDA UNII
- 438 WJI1S49 · 438WJI1S49
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]
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 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933599550
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesA 5-hydroxy derivative of the nucleobase Uracil (U801000) and an isomer of Barbituric Acid (B118650). Studies show that it can form stable base pairs with all four bases in a DNA duplex. It has been u sed as oxidative DNA damage biomarker in tissue engineered skin
Uses2,4,5-Trihydroxypyrimidine 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. It acts as an antagonist of uracil in the growth of Lactobacillus casei.
Suppliers73 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
环生美森医药技术（山东）有限公司0531-88762217 18301471076 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
韶远科技（上海）有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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