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66-22-8 molecular structure
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1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 3098
Molecular Formular: C4H4N2O2
Molecular Mass: 112.08676
Monoisotopic Mass: 112.02727738
SMILES and InChIs

SMILES:
O=c1[nH]ccc(=O)[nH]1
Canonical SMILES:
O=c1cc[nH]c(=O)[nH]1
InChI:
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKey:
ISAKRJDGNUQOIC-UHFFFAOYSA-N

Cite this record

CBID:3098 http://www.chembase.cn/molecule-3098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
uracil
Synonyms
Uracil
Pyrimidine-2,4-diol
Pyrimidine-2,4(1H,3H)-dione
pyrimidine-2,4(1H,3H)-dione
2,4-Dihydroxypyrimidine
2,4-Pyrimidinediol
Uracil
2,4-Dioxopyrimidine
2,4-Pyrimidinedione
4-Hydroxyuracil
Hybar X
NSC 3970
Pirod
Pyrod
2-oxy-4-oxy pyrimidine
2,4(1H,3H)-pyrimidinedione
2,4(1H,3H)-嘧啶二酮
2,4-二羟基嘧啶
灭胞素
尿嘧啶
CAS Number
66-22-8
EC Number
200-621-9
MDL Number
MFCD00006016
Beilstein Number
606623
507828
Merck Index
149850
PubChem SID
160966542
46504697
24900618
24900623
PubChem CID
1174
CHEMBL
566
Unique Ingredient Identifier
56HH86ZVCT
Wikipedia Title
Uracil

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 9.768625  H Acceptors
H Donor LogD (pH = 5.5) -0.85531414 
LogD (pH = 7.4) -0.8571243  Log P -0.855291 
Molar Refractivity 25.9693 cm3 Polarizability 9.667973 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.2  LOG S -0.63 
Solubility (Water) 2.65e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Soluble in water expand Show data source
Apperance
Powder expand Show data source
Solid expand Show data source
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
335 °C expand Show data source
335°C expand Show data source
ca 330°C expand Show data source
Boiling Point
N/A - decomposes expand Show data source
Flash Point
non flammable expand Show data source
Density
1.32 g/cm3 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
YQ8650000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
Main Hazard
carcinogen & teratogen with chronic exposure expand Show data source
NFPA704
NFPA 704 diagram
1
1
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Target
Others expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (T) expand Show data source
98% expand Show data source
99+% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Suitability
suitable for cell culture expand Show data source
Ignition Residue
≤0.1% expand Show data source
Quality Level
PREMIUM expand Show data source
Empirical Formula (Hill Notation)
C4H4N2O2 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02103204 external link
Crystalline
This material is high purity, with white crystals.
DrugBank - DB03419 external link
Drug information: experimental
Sigma Aldrich - U0750 external link
包装
1 kg in poly bottle
5, 25, 100, 500 g in poly bottle
Toronto Research Chemicals - U801000 external link
Nitrogenous base on RNA nucleosides.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Seth, P., et al.: J. Med. Chem., 53, 8309 (2010)
  • • Cui, H., et al.: Eur. J. Med. Chem., 45, 5140 (2010)
  • • For a review of the use of uracils as starting materials in heterocyclic synthesis, see: Adv. Het. Chem., 55, 130 (1992).
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PATENTS

PATENTS

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INTERNET

INTERNET

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