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849021-31-4 molecular structure
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1-(4-tert-butylphenyl)-2-(pyrimidin-4-yl)ethan-1-ol

ChemBase ID: 10473
Molecular Formular: C16H20N2O
Molecular Mass: 256.3428
Monoisotopic Mass: 256.15756327
SMILES and InChIs

SMILES:
C(Cc1ncncc1)(O)c1ccc(cc1)C(C)(C)C
Canonical SMILES:
OC(c1ccc(cc1)C(C)(C)C)Cc1ccncn1
InChI:
InChI=1S/C16H20N2O/c1-16(2,3)13-6-4-12(5-7-13)15(19)10-14-8-9-17-11-18-14/h4-9,11,15,19H,10H2,1-3H3
InChIKey:
PENPEXKNMMNVKA-UHFFFAOYSA-N

Cite this record

CBID:10473 http://www.chembase.cn/molecule-10473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-tert-butylphenyl)-2-(pyrimidin-4-yl)ethan-1-ol
IUPAC Traditional name
1-(4-tert-butylphenyl)-2-(pyrimidin-4-yl)ethanol
Synonyms
1-(4-tert-Butylphenyl)-2-(pyrimidin-4-yl)ethanol
CAS Number
849021-31-4
MDL Number
MFCD03426054
PubChem SID
160973780
PubChem CID
2761013

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761013 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.210737  H Acceptors
H Donor LogD (pH = 5.5) 2.9300413 
LogD (pH = 7.4) 2.930165  Log P 2.9301667 
Molar Refractivity 76.6641 cm3 Polarizability 29.646795 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
97-99°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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