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MFCD17167251 molecular structure
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6-(1-aminoethyl)-1,2,3,4-tetrahydroquinolin-2-one hydrochloride

ChemBase ID: 270346
Molecular Formular: C11H15ClN2O
Molecular Mass: 226.7026
Monoisotopic Mass: 226.08729079
SMILES and InChIs

SMILES:
N1c2c(cc(cc2)C(N)C)CCC1=O.Cl
Canonical SMILES:
O=C1CCc2c(N1)ccc(c2)C(N)C.Cl
InChI:
InChI=1S/C11H14N2O.ClH/c1-7(12)8-2-4-10-9(6-8)3-5-11(14)13-10;/h2,4,6-7H,3,5,12H2,1H3,(H,13,14);1H
InChIKey:
TYMIFELFSUBOKL-UHFFFAOYSA-N

Cite this record

CBID:270346 http://www.chembase.cn/molecule-270346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(1-aminoethyl)-1,2,3,4-tetrahydroquinolin-2-one hydrochloride
IUPAC Traditional name
6-(1-aminoethyl)-3,4-dihydro-1H-quinolin-2-one hydrochloride
Synonyms
6-(1-aminoethyl)-1,2,3,4-tetrahydroquinolin-2-one hydrochloride
MDL Number
MFCD17167251
PubChem SID
164326256
PubChem CID
50988111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69173 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988111 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.862888  H Acceptors
H Donor LogD (pH = 5.5) -1.9443451 
LogD (pH = 7.4) -1.153646  Log P 1.0589623 
Molar Refractivity 57.0781 cm3 Polarizability 21.522669 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
279 - 281°C expand Show data source
Hydrophobicity(logP)
0.557 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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