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1416351-95-5 molecular structure
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1-(2-chloro-5-methylpyrimidin-4-yl)ethan-1-one

ChemBase ID: 289837
Molecular Formular: C7H7ClN2O
Molecular Mass: 170.59628
Monoisotopic Mass: 170.02469053
SMILES and InChIs

SMILES:
CC(=O)c1nc(Cl)ncc1C
Canonical SMILES:
Clc1ncc(c(n1)C(=O)C)C
InChI:
InChI=1S/C7H7ClN2O/c1-4-3-9-7(8)10-6(4)5(2)11/h3H,1-2H3
InChIKey:
NXAHJYYUFCTRQN-UHFFFAOYSA-N

Cite this record

CBID:289837 http://www.chembase.cn/molecule-289837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloro-5-methylpyrimidin-4-yl)ethan-1-one
IUPAC Traditional name
1-(2-chloro-5-methylpyrimidin-4-yl)ethanone
Synonyms
1-(2-Chloro-5-methylpyrimidin-4-yl)ethanone
CAS Number
1416351-95-5
PubChem SID
180675368
PubChem CID
66570663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD226451 Please log in.
Data Source Data ID
PubChem 66570663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.748126  H Acceptors
H Donor LogD (pH = 5.5) 1.415205 
LogD (pH = 7.4) 1.415205  Log P 1.415205 
Molar Refractivity 43.2929 cm3 Polarizability 16.101624 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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