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65702-08-1 molecular structure
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1-(6-methylpyridin-2-yl)propan-2-one

ChemBase ID: 143967
Molecular Formular: C9H11NO
Molecular Mass: 149.18974
Monoisotopic Mass: 149.08406398
SMILES and InChIs

SMILES:
Cc1cccc(n1)CC(=O)C
Canonical SMILES:
CC(=O)Cc1cccc(n1)C
InChI:
InChI=1S/C9H11NO/c1-7-4-3-5-9(10-7)6-8(2)11/h3-5H,6H2,1-2H3
InChIKey:
ZGJVNUQJPHXFMN-UHFFFAOYSA-N

Cite this record

CBID:143967 http://www.chembase.cn/molecule-143967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-methylpyridin-2-yl)propan-2-one
IUPAC Traditional name
1-(6-methylpyridin-2-yl)propan-2-one
Synonyms
1-(6-Methylpyridin-2-yl)acetone
1-(6-methylpyridin-2-yl)acetone
CAS Number
65702-08-1
MDL Number
MFCD08572177
PubChem SID
162238184
PubChem CID
571953

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 571953 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.056934  H Acceptors
H Donor LogD (pH = 5.5) 1.1046234 
LogD (pH = 7.4) 1.2381604  Log P 1.2401677 
Molar Refractivity 42.9793 cm3 Polarizability 16.787498 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C9H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00392 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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