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51953-13-0 molecular structure
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pyrimidin-2-ol

ChemBase ID: 70166
Molecular Formular: C4H4N2O
Molecular Mass: 96.08736
Monoisotopic Mass: 96.03236276
SMILES and InChIs

SMILES:
c1(ncccn1)O
Canonical SMILES:
Oc1ncccn1
InChI:
InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
InChIKey:
VTGOHKSTWXHQJK-UHFFFAOYSA-N

Cite this record

CBID:70166 http://www.chembase.cn/molecule-70166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrimidin-2-ol
IUPAC Traditional name
2-hydroxypyrimidine
Synonyms
pyrimidin-2-ol
2-Pyrimidinol
Pyrimidin-2-ol
Pyrimidin-2(1H)-one
2-Hydroxypyrimidine
CAS Number
51953-13-0
557-01-7
MDL Number
MFCD00047358
PubChem SID
162035890
PubChem CID
68401

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.502681  H Acceptors
H Donor LogD (pH = 5.5) 0.424956 
LogD (pH = 7.4) 0.42495582  Log P 0.42495614 
Molar Refractivity 24.6492 cm3 Polarizability 9.1819315 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)
Hydrophobicity(logP)
0.309 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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
95+% expand Show data source
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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