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2,2-dichloro-N-(2,4-dihydroxypyrimidin-5-yl)acetamide
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ChemBase ID:
108376
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Molecular Formular:
C6H5Cl2N3O3
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Molecular Mass:
238.0282
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Monoisotopic Mass:
236.9707964
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SMILES and InChIs
SMILES:
Oc1ncc(NC(=O)C(Cl)Cl)c(O)n1
Canonical SMILES:
O=C(C(Cl)Cl)Nc1cnc(nc1O)O
InChI:
InChI=1S/C6H5Cl2N3O3/c7-3(8)5(13)10-2-1-9-6(14)11-4(2)12/h1,3H,(H,10,13)(H2,9,11,12,14)
InChIKey:
MQLBSYBWVCZQDB-UHFFFAOYSA-N
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Cite this record
CBID:108376 http://www.chembase.cn/molecule-108376.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,2-dichloro-N-(2,4-dihydroxypyrimidin-5-yl)acetamide
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IUPAC Traditional name
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2,2-dichloro-N-(2,4-dihydroxypyrimidin-5-yl)acetamide
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Synonyms
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5-β,β-DICHLOROACETAMINOURACIL
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.365013
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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1.2350818
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LogD (pH = 7.4)
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1.2346715
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Log P
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1.235087
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Molar Refractivity
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51.7824 cm3
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Polarizability
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18.713379 Å3
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Polar Surface Area
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95.34 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent