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204452-93-7 molecular structure
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5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde

ChemBase ID: 53189
Molecular Formular: C9H10N2O
Molecular Mass: 162.1885
Monoisotopic Mass: 162.07931295
SMILES and InChIs

SMILES:
C1CNc2c(C1)ccc(n2)C=O
Canonical SMILES:
O=Cc1ccc2c(n1)NCCC2
InChI:
InChI=1S/C9H10N2O/c12-6-8-4-3-7-2-1-5-10-9(7)11-8/h3-4,6H,1-2,5H2,(H,10,11)
InChIKey:
GJAACFNQDNFJNX-UHFFFAOYSA-N

Cite this record

CBID:53189 http://www.chembase.cn/molecule-53189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde
IUPAC Traditional name
5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde
Synonyms
5,6,7,8-Tetrahydro-1,8-naphthyridine-2-carbaldehyde
CAS Number
204452-93-7
MDL Number
MFCD13179192
PubChem SID
162057952
PubChem CID
21873725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21873725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4435617  LogD (pH = 7.4) 1.6900238 
Log P 1.6943116  Molar Refractivity 48.5178 cm3
Polarizability 17.190422 Å3 Polar Surface Area 41.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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