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36914-71-3 molecular structure
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1-phenyl-2-(pyrimidin-4-yl)ethan-1-ol

ChemBase ID: 10472
Molecular Formular: C12H12N2O
Molecular Mass: 200.23648
Monoisotopic Mass: 200.09496301
SMILES and InChIs

SMILES:
c1cccc(c1)C(Cc1ccncn1)O
Canonical SMILES:
OC(c1ccccc1)Cc1ccncn1
InChI:
InChI=1S/C12H12N2O/c15-12(10-4-2-1-3-5-10)8-11-6-7-13-9-14-11/h1-7,9,12,15H,8H2
InChIKey:
JRVGCMBZIWTFKD-UHFFFAOYSA-N

Cite this record

CBID:10472 http://www.chembase.cn/molecule-10472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-2-(pyrimidin-4-yl)ethan-1-ol
IUPAC Traditional name
1-phenyl-2-(pyrimidin-4-yl)ethanol
Synonyms
1-Phenyl-2-(pyrimidin-4-yl)ethanol
1-Phenyl-2-pyrimidin-4-yl ethanol
CAS Number
36914-71-3
MDL Number
MFCD03426053
PubChem SID
160973779
PubChem CID
2737632

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737632 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.190241  H Acceptors
H Donor LogD (pH = 5.5) 1.3849851 
LogD (pH = 7.4) 1.3851088  Log P 1.3851105 
Molar Refractivity 57.9982 cm3 Polarizability 22.351334 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
115-117°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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