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387358-40-9 molecular structure
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1H,2H,3H,4H-pyrido[4,3-b]1,6-naphthyridine

ChemBase ID: 10223
Molecular Formular: C11H11N3
Molecular Mass: 185.22514
Monoisotopic Mass: 185.09529737
SMILES and InChIs

SMILES:
n1ccc2c(c1)cc1c(n2)CCNC1
Canonical SMILES:
C1NCc2c(C1)nc1c(c2)cncc1
InChI:
InChI=1S/C11H11N3/c1-3-12-6-8-5-9-7-13-4-2-11(9)14-10(1)8/h1,3,5-6,13H,2,4,7H2
InChIKey:
AIABLTNJAVAKTJ-UHFFFAOYSA-N

Cite this record

CBID:10223 http://www.chembase.cn/molecule-10223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H,4H-pyrido[4,3-b]1,6-naphthyridine
IUPAC Traditional name
1H,2H,3H,4H-pyrido[4,3-b]1,6-naphthyridine
Synonyms
1,2,3,4-Tetrahydropyrido-[4,3-b]-[1,6]-naphthyridine
1,2,3,4-Tetrahydropyrido-[4,3-b][1,6]-naphthyridine
CAS Number
387358-40-9
MDL Number
MFCD00203189
PubChem SID
160973530
PubChem CID
2737269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.500338  LogD (pH = 7.4) -0.9900913 
Log P 0.5412888  Molar Refractivity 53.8022 cm3
Polarizability 22.329958 Å3 Polar Surface Area 37.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
156-158°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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