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1195-08-0 molecular structure
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2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde

ChemBase ID: 88676
Molecular Formular: C5H4N2O3
Molecular Mass: 140.09686
Monoisotopic Mass: 140.022192
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]c(=O)c(c1)C=O
Canonical SMILES:
O=Cc1c[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)
InChIKey:
OHAMXGZMZZWRCA-UHFFFAOYSA-N

Cite this record

CBID:88676 http://www.chembase.cn/molecule-88676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
IUPAC Traditional name
5-formyluracil
Synonyms
5-Formyluracil
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxaldehyde
Uracil-5-carboxaldehyde 98%
5-Formyluracil
1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxaldehyde
Immureg
NSC 197200
NSC 241524
5-Formyl Uracil
Uracil-5-carboxaldehyde
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
5-甲酰基尿嘧啶
尿嘧啶-5-甲醛
CAS Number
1195-08-0
MDL Number
MFCD00192185
PubChem SID
162075597
24865898
PubChem CID
304590

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.231765  H Acceptors
H Donor LogD (pH = 5.5) -1.4267437 
LogD (pH = 7.4) -1.4329422  Log P -1.4266641 
Molar Refractivity 31.1182 cm3 Polarizability 11.654792 Å3
Polar Surface Area 75.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>300 °C (dec.)(lit.) expand Show data source
>300(dec.)°C expand Show data source
304-306°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 414174 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - F701500 external link
Nucleoside derivatives of 5-substituted uracil have been explored for their potential application as anti-viral agents and in the treatment of tumors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ressner, E.C., et al.: J. Med. Chem., 19, 1, 194 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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