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21917-88-4 molecular structure
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5,6,7,8-tetrahydroisoquinolin-8-one

ChemBase ID: 294936
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
O=C1CCCc2c1cncc2
Canonical SMILES:
O=C1CCCc2c1cncc2
InChI:
InChI=1S/C9H9NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h4-6H,1-3H2
InChIKey:
WFZAOWUFFCIBNP-UHFFFAOYSA-N

Cite this record

CBID:294936 http://www.chembase.cn/molecule-294936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6,7,8-tetrahydroisoquinolin-8-one
IUPAC Traditional name
6,7-dihydro-5H-isoquinolin-8-one
Synonyms
6,7-Dihydroisoquinolin-8(5H)-one
6,7-Dihydro-5H-isoquinolin-8-one
CAS Number
21917-88-4
MDL Number
MFCD07369944
PubChem SID
180680467
PubChem CID
11105511

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11105511 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.149693  H Acceptors
H Donor LogD (pH = 5.5) 1.056509 
LogD (pH = 7.4) 1.063364  Log P 1.0634522 
Molar Refractivity 42.1698 cm3 Polarizability 16.11503 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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