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52047-16-2 molecular structure
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ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

ChemBase ID: 12246
Molecular Formular: C7H7N3O6
Molecular Mass: 229.14698
Monoisotopic Mass: 229.03348496
SMILES and InChIs

SMILES:
c1(=O)[nH]c(c(c(=O)[nH]1)[N+](=O)[O-])C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
InChI:
InChI=1S/C7H7N3O6/c1-2-16-6(12)3-4(10(14)15)5(11)9-7(13)8-3/h2H2,1H3,(H2,8,9,11,13)
InChIKey:
DAZDARINDDLSLS-UHFFFAOYSA-N

Cite this record

CBID:12246 http://www.chembase.cn/molecule-12246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
IUPAC Traditional name
ethyl 5-nitro-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate
Synonyms
Ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylate
Ethyl 2,6-dioxo-5-nitro-1,2,3,6-tetrahydropyrimidine-4-carboxylate
Ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CAS Number
52047-16-2
MDL Number
MFCD01570795
PubChem SID
160975553
PubChem CID
275299

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.040213  H Acceptors
H Donor LogD (pH = 5.5) -0.829928 
LogD (pH = 7.4) -2.001747  Log P -0.7213409 
Molar Refractivity 48.0818 cm3 Polarizability 18.188845 Å3
Polar Surface Area 127.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165°C(dec) expand Show data source
165(dec.)°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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