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127446-42-8 molecular structure
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6-chloro-1,2-dihydro-1,8-naphthyridin-2-one

ChemBase ID: 289263
Molecular Formular: C8H5ClN2O
Molecular Mass: 180.5911
Monoisotopic Mass: 180.00904047
SMILES and InChIs

SMILES:
O=c1[nH]c2c(cc(Cl)cn2)cc1
Canonical SMILES:
Clc1cnc2c(c1)ccc(=O)[nH]2
InChI:
InChI=1S/C8H5ClN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h1-4H,(H,10,11,12)
InChIKey:
IYWRHKRVRGDEMY-UHFFFAOYSA-N

Cite this record

CBID:289263 http://www.chembase.cn/molecule-289263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1,2-dihydro-1,8-naphthyridin-2-one
IUPAC Traditional name
6-chloro-1H-1,8-naphthyridin-2-one
Synonyms
6-Chloro-1,8-naphthyridin-2(1H)-one
CAS Number
127446-42-8
MDL Number
MFCD18260370
PubChem SID
180674794
PubChem CID
14708128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD218247 Please log in.
Data Source Data ID
PubChem 14708128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.086414  H Acceptors
H Donor LogD (pH = 5.5) 1.5778588 
LogD (pH = 7.4) 1.5779622  Log P 1.5779722 
Molar Refractivity 48.2406 cm3 Polarizability 17.178455 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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