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10325-70-9 molecular structure
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1-(pyrimidin-5-yl)ethan-1-one

ChemBase ID: 68469
Molecular Formular: C6H6N2O
Molecular Mass: 122.12464
Monoisotopic Mass: 122.04801282
SMILES and InChIs

SMILES:
C(=O)(C)c1cncnc1
Canonical SMILES:
CC(=O)c1cncnc1
InChI:
InChI=1S/C6H6N2O/c1-5(9)6-2-7-4-8-3-6/h2-4H,1H3
InChIKey:
COTYNDRSENVEFI-UHFFFAOYSA-N

Cite this record

CBID:68469 http://www.chembase.cn/molecule-68469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyrimidin-5-yl)ethan-1-one
IUPAC Traditional name
1-(pyrimidin-5-yl)ethanone
Synonyms
1-(Pyrimidin-5-yl)ethan-1-one
1-Oxo-1-(pyrimidin-5-yl)ethane
5-Acetylpyrimidine
1-(5-Pyrimidinyl)ethanone
1-(pyrimidin-5-yl)ethan-1-one
1-(5-Pyrimidinyl)ethanone
Methyl 5-Pyrimidinyl Ketone
1-Pyrimidin-5-ylethanone
CAS Number
10325-70-9
MDL Number
MFCD09038477
PubChem SID
162034200
PubChem CID
572308

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.008718  H Acceptors
H Donor LogD (pH = 5.5) -0.3926197 
LogD (pH = 7.4) -0.39261708  Log P -0.39261702 
Molar Refractivity 33.1251 cm3 Polarizability 12.292118 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63 - 65°C expand Show data source
87-88°C expand Show data source
Boiling Point
70°C/2mm expand Show data source
Hydrophobicity(logP)
-0.475 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A164270 external link
A substituted pyrimidine used in the study for prediction of relative potency of ketone protease inhibitors using molecular orbital theory.

REFERENCES

REFERENCES

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  • • Chan, A. W. E., et al.: Bioorg. Med. Chem., 4, 1673 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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