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26456-59-7 molecular structure
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pyrimidin-5-ol

ChemBase ID: 67866
Molecular Formular: C4H4N2O
Molecular Mass: 96.08736
Monoisotopic Mass: 96.03236276
SMILES and InChIs

SMILES:
c1ncc(cn1)O
Canonical SMILES:
Oc1cncnc1
InChI:
InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H
InChIKey:
LTXJLQINBYSQFU-UHFFFAOYSA-N

Cite this record

CBID:67866 http://www.chembase.cn/molecule-67866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidin-5-ol
IUPAC Traditional name
pyrimidin-5-ol
Synonyms
5-Hydroxypyrimidine
5-Pyrimidinol
CAS Number
26456-59-7
MDL Number
MFCD06412562
PubChem SID
162033601
PubChem CID
565855

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.333196  H Acceptors
H Donor LogD (pH = 5.5) -0.25451475 
LogD (pH = 7.4) -0.30060482  Log P -0.25382987 
Molar Refractivity 24.7032 cm3 Polarizability 9.1772175 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Tan Solid expand Show data source
Melting Point
212-214°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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