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95395-23-6 molecular structure
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2,7-dimethoxyquinoline-3-carbaldehyde

ChemBase ID: 16088
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
n1c(c(cc2c1cc(cc2)OC)C=O)OC
Canonical SMILES:
COc1ccc2c(c1)nc(c(c2)C=O)OC
InChI:
InChI=1S/C12H11NO3/c1-15-10-4-3-8-5-9(7-14)12(16-2)13-11(8)6-10/h3-7H,1-2H3
InChIKey:
PQECIFGEZCZGSO-UHFFFAOYSA-N

Cite this record

CBID:16088 http://www.chembase.cn/molecule-16088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,7-dimethoxyquinoline-3-carbaldehyde
IUPAC Traditional name
2,7-dimethoxyquinoline-3-carbaldehyde
Synonyms
2,7-Dimethoxy-quinoline-3-carbaldehyde
CAS Number
95395-23-6
MDL Number
MFCD06800600
PubChem SID
160979395
PubChem CID
3159668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1224422  LogD (pH = 7.4) 2.1225169 
Log P 2.1225178  Molar Refractivity 59.8032 cm3
Polarizability 23.873474 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.424 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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