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1170830-85-9 molecular structure
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1,2,5,6,7,8-hexahydro-2,6-naphthyridin-1-one hydrochloride

ChemBase ID: 64634
Molecular Formular: C8H11ClN2O
Molecular Mass: 186.63874
Monoisotopic Mass: 186.05599066
SMILES and InChIs

SMILES:
c1(=O)c2c(cc[nH]1)CNCC2.Cl
Canonical SMILES:
O=c1[nH]ccc2c1CCNC2.Cl
InChI:
InChI=1S/C8H10N2O.ClH/c11-8-7-2-3-9-5-6(7)1-4-10-8;/h1,4,9H,2-3,5H2,(H,10,11);1H
InChIKey:
ISISPMLIIGNHIH-UHFFFAOYSA-N

Cite this record

CBID:64634 http://www.chembase.cn/molecule-64634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,5,6,7,8-hexahydro-2,6-naphthyridin-1-one hydrochloride
IUPAC Traditional name
5,6,7,8-tetrahydro-2H-2,6-naphthyridin-1-one hydrochloride
Synonyms
5,6,7,8-Tetrahydro-2,6-naphthyridin-1(2H)-one hydrochloride
CAS Number
1170830-85-9
MDL Number
MFCD09999259
PubChem SID
162030373
PubChem CID
45789764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069962 external link Add to cart Please log in.
Data Source Data ID
PubChem 45789764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.575257  H Acceptors
H Donor LogD (pH = 5.5) -3.887643 
LogD (pH = 7.4) -2.573598  Log P -0.7728318 
Molar Refractivity 43.1596 cm3 Polarizability 16.259455 Å3
Polar Surface Area 41.13 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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