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1859-33-2 molecular structure
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1-methylazepan-4-one

ChemBase ID: 58320
Molecular Formular: C7H13NO
Molecular Mass: 127.18422
Monoisotopic Mass: 127.09971404
SMILES and InChIs

SMILES:
C1C(=O)CCN(CC1)C
Canonical SMILES:
CN1CCCC(=O)CC1
InChI:
InChI=1S/C7H13NO/c1-8-5-2-3-7(9)4-6-8/h2-6H2,1H3
InChIKey:
HXCVYSRFFKEHEA-UHFFFAOYSA-N

Cite this record

CBID:58320 http://www.chembase.cn/molecule-58320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methylazepan-4-one
IUPAC Traditional name
1-methylazepan-4-one
Synonyms
1-Methylazepan-4-one
CAS Number
1859-33-2
19869-42-2
MDL Number
MFCD03426977
PubChem SID
162063083
PubChem CID
262586

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 262586 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.210371  H Acceptors
H Donor LogD (pH = 5.5) -1.7237232 
LogD (pH = 7.4) -0.017156513  Log P 0.461794 
Molar Refractivity 37.2185 cm3 Polarizability 14.49175 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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