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6-(1-aminoethyl)-1,2,3,4-tetrahydroquinolin-2-one hydrochloride
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ChemBase ID:
270346
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Molecular Formular:
C11H15ClN2O
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Molecular Mass:
226.7026
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Monoisotopic Mass:
226.08729079
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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
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Cite this record
CBID:270346 http://www.chembase.cn/molecule-270346.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(1-aminoethyl)-1,2,3,4-tetrahydroquinolin-2-one hydrochloride
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IUPAC Traditional name
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6-(1-aminoethyl)-3,4-dihydro-1H-quinolin-2-one hydrochloride
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Synonyms
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6-(1-aminoethyl)-1,2,3,4-tetrahydroquinolin-2-one hydrochloride
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.862888
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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-1.9443451
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LogD (pH = 7.4)
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-1.153646
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Log P
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1.0589623
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Molar Refractivity
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57.0781 cm3
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Polarizability
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21.522669 Å3
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Polar Surface Area
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55.12 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent