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4295-36-7 molecular structure
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1,2,3,4-tetrahydroquinolin-4-one

ChemBase ID: 816161
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
c1cc2c(cc1)C(=O)CCN2
Canonical SMILES:
O=C1CCNc2c1cccc2
InChI:
InChI=1S/C9H9NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-4,10H,5-6H2
InChIKey:
BUWPZNOVIHAWHW-UHFFFAOYSA-N

Cite this record

CBID:816161 http://www.chembase.cn/molecule-816161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4-tetrahydroquinolin-4-one
IUPAC Traditional name
2,3-dihydro-1H-quinolin-4-one
Synonyms
2,3-DIHYDRO-1H-QUINOLIN-4-ONE
CAS Number
4295-36-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39996 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39996 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.197343  H Acceptors
H Donor LogD (pH = 5.5) 1.5920131 
LogD (pH = 7.4) 1.5920067  Log P 1.5920132 
Molar Refractivity 44.7949 cm3 Polarizability 16.314041 Å3
Polar Surface Area 29.1 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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