3-Oxauracil
Basic information
- CAS
34314-63-1- Standard SMILES
O=c1cc[nH]c(=O)o1- InChIKey
WQAIPNTUCFSZRZ-UHFFFAOYSA-N- Molecular formula
- C4H3NO3
- Average molar mass
- 113.07 g/mol
- Monoisotopic mass
- 113.01129296
Overview
structure
Names & identifiers
- Preferred name
- 3-Oxauracil
- IUPAC
- 3H-1,3-oxazine-2,6-dione
- English name
- 3-OXAURACIL
- Molecular formula
- C4H3NO3
- Molecular weight
- 113.07
Names & synonyms
3-Oxauracil2H-1,3-Oxazine-2,6(3H)-dione34314-63-11,3-oxazine-2,6-dione14LW71VVM6NSC-163038DTXSID301878782,3-dihydro-1,3-6H-oxazinedioneRefChem:95201DTXCID90110369636-451-03H-1,3-oxazine-2,6-dione
Show more names
AURORA KA-31723-OXAURACIL USP/EP/BP2H-1,3-OXAZINE-2,6-DIONE
3H-[1,3]oxazine-2,6-dioneNSC163038NSC 163038BRN 01122222,3-Dihydro-1,3-6H-oxazine-2,6-dione2H-1,6(3H)-dioneUNII-14LW71VVM62-27-00-00295 (Beilstein Handbook Reference)
Database identifiers
- CAS
34314-63-1- PubChem CID
- 73278
- DTXSID
DTXSID30187878- ChEMBL
CHEMBL3250627- UNII
- 14LW71VVM6
- EC Number
- 636-451-0
- Nikkaji
- J42.601F
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 161
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 158 · 158-162 °C (decomp)
- Density
- 1.416 · 1.416±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 6.68 · 6.68±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 14 LW71VVM6 · 14LW71VVM6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 36 · 36
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
5 records
Compound notes
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