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1178564-17-4 molecular structure
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5-(2-hydroxyethyl)-2-(morpholin-4-yl)pyrimidine-4,6-diol

ChemBase ID: 65744
Molecular Formular: C10H15N3O4
Molecular Mass: 241.2438
Monoisotopic Mass: 241.10625598
SMILES and InChIs

SMILES:
C1CN(CCO1)c1nc(c(c(n1)O)CCO)O
Canonical SMILES:
OCCc1c(O)nc(nc1O)N1CCOCC1
InChI:
InChI=1S/C10H15N3O4/c14-4-1-7-8(15)11-10(12-9(7)16)13-2-5-17-6-3-13/h14H,1-6H2,(H2,11,12,15,16)
InChIKey:
XJQDWVBTFXSQDY-UHFFFAOYSA-N

Cite this record

CBID:65744 http://www.chembase.cn/molecule-65744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-hydroxyethyl)-2-(morpholin-4-yl)pyrimidine-4,6-diol
IUPAC Traditional name
5-(2-hydroxyethyl)-2-(morpholin-4-yl)pyrimidine-4,6-diol
Synonyms
5-(2-Hydroxyethyl)-2-morpholinopyrimidine-4,6-diol
CAS Number
1178564-17-4
MDL Number
MFCD22199255
PubChem SID
162031483
PubChem CID
59244368

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 59244368 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.975038  H Acceptors
H Donor LogD (pH = 5.5) 0.72115934 
LogD (pH = 7.4) 0.7211596  Log P 0.7211607 
Molar Refractivity 62.3311 cm3 Polarizability 22.595833 Å3
Polar Surface Area 98.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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