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1208-76-0 molecular structure
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1-benzylazepan-4-one hydrochloride

ChemBase ID: 802716
Molecular Formular: C13H18ClNO
Molecular Mass: 239.74112
Monoisotopic Mass: 239.10769188
SMILES and InChIs

SMILES:
Cl.N1(CCC(=O)CCC1)Cc1ccccc1
Canonical SMILES:
O=C1CCCN(CC1)Cc1ccccc1.Cl
InChI:
InChI=1S/C13H17NO.ClH/c15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12;/h1-3,5-6H,4,7-11H2;1H
InChIKey:
TVIICJDDSIMWQT-UHFFFAOYSA-N

Cite this record

CBID:802716 http://www.chembase.cn/molecule-802716.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzylazepan-4-one hydrochloride
IUPAC Traditional name
1-benzylazepan-4-one hydrochloride
Synonyms
1-BENZYL-4-AZEPANONE HYDROCHLORIDE
CAS Number
1208-76-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19231 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19231 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.214287  H Acceptors
H Donor LogD (pH = 5.5) 0.12319495 
LogD (pH = 7.4) 1.7889317  Log P 2.1862671 
Molar Refractivity 61.8311 cm3 Polarizability 24.104416 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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