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942-25-6 molecular structure
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1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one

ChemBase ID: 143741
Molecular Formular: C10H10N2O
Molecular Mass: 174.1992
Monoisotopic Mass: 174.07931295
SMILES and InChIs

SMILES:
CC(=O)c1nc2ccccc2n1C
Canonical SMILES:
CC(=O)c1nc2c(n1C)cccc2
InChI:
InChI=1S/C10H10N2O/c1-7(13)10-11-8-5-3-4-6-9(8)12(10)2/h3-6H,1-2H3
InChIKey:
KVWZNOQTUQEVGN-UHFFFAOYSA-N

Cite this record

CBID:143741 http://www.chembase.cn/molecule-143741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one
IUPAC Traditional name
1-(1-methyl-1,3-benzodiazol-2-yl)ethanone
Synonyms
1-(1-Methyl-1H-benzimidazol-2-yl)ethanone
1-(1-methyl-1H-benzimidazol-2-yl)ethanone
1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one
CAS Number
942-25-6
MDL Number
MFCD00159995
PubChem SID
162237958
PubChem CID
799601

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 799601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.295968  H Acceptors
H Donor LogD (pH = 5.5) 1.4169427 
LogD (pH = 7.4) 1.4183544  Log P 1.4183725 
Molar Refractivity 49.7452 cm3 Polarizability 20.167303 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67 - 69°C expand Show data source
Hydrophobicity(logP)
1.777 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C10H10N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00074 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

INTERNET

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