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504-07-4 molecular structure
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1,3-diazinane-2,4-dione

ChemBase ID: 1619
Molecular Formular: C4H6N2O2
Molecular Mass: 114.10264
Monoisotopic Mass: 114.04292744
SMILES and InChIs

SMILES:
O=C1CCNC(=O)N1
Canonical SMILES:
O=C1CCNC(=O)N1
InChI:
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
InChIKey:
OIVLITBTBDPEFK-UHFFFAOYSA-N

Cite this record

CBID:1619 http://www.chembase.cn/molecule-1619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diazinane-2,4-dione
IUPAC Traditional name
dihydrouracil
Synonyms
5,6-Dihydro-2,4(1H,3H)-pyrimidinedione
5,6-Dihydrouracil
NSC 11867
Dihydro Uracil
3,4-Dihydrouracil
DIHYDROURACIL
5,6-Dihydro-2,4-dihydroxypyrimidine
Dihydrouracil
5,6-Dihydrouracil
dihydropyrimidine-2,4(1H,3H)-dione
5,6-二氢-2,4-二羟基嘧啶
二氢尿嘧啶
5,6-二氢尿嘧啶
CAS Number
504-07-4
EC Number
207-982-1
MDL Number
MFCD00006029
Beilstein Number
112496
PubChem SID
24894143
46504633
160965076
PubChem CID
649
Chemspider ID
629
MeSH Name
Dihydrouracil
Wikipedia Title
Dihydrouracil

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 11.726847  H Acceptors
H Donor LogD (pH = 5.5) -1.213208 
LogD (pH = 7.4) -1.213228  Log P -1.2132077 
Molar Refractivity 25.7455 cm3 Polarizability 9.922667 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.28  LOG S -0.64 
Solubility (Water) 2.59e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
278-280°C expand Show data source
279 - 281°C expand Show data source
279-281 °C(lit.) expand Show data source
Hydrophobicity(logP)
-1.232 expand Show data source
Storage Condition
Room Temperature (15-30°C) 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
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank - DB01849 external link
Drug information: experimental
Sigma Aldrich - D7628 external link
包装
5 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D7628.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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