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172753-42-3 molecular structure
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2-(dimethylamino)-4-oxo-1,4-dihydroquinoline-3-carbaldehyde

ChemBase ID: 310500
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
c1(c([nH]c2c(c1=O)cccc2)N(C)C)C=O
Canonical SMILES:
O=Cc1c([nH]c2c(c1=O)cccc2)N(C)C
InChI:
InChI=1S/C12H12N2O2/c1-14(2)12-9(7-15)11(16)8-5-3-4-6-10(8)13-12/h3-7H,1-2H3,(H,13,16)
InChIKey:
RUVIGHZMOYVNTQ-UHFFFAOYSA-N

Cite this record

CBID:310500 http://www.chembase.cn/molecule-310500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethylamino)-4-oxo-1,4-dihydroquinoline-3-carbaldehyde
IUPAC Traditional name
2-(dimethylamino)-4-oxo-1H-quinoline-3-carbaldehyde
Synonyms
2-(dimethylamino)-4-oxo-1,4-dihydroquinoline-3-carbaldehyde
CAS Number
172753-42-3
MDL Number
MFCD20502955

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6893173  LogD (pH = 7.4) 1.4753333 
Log P 1.6929858  Molar Refractivity 73.1729 cm3
Polarizability 22.804892 Å3 Polar Surface Area 49.41 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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