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1196154-84-3 molecular structure
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1,2,5,6,7,8-hexahydro-1,7-naphthyridin-2-one

ChemBase ID: 813914
Molecular Formular: C8H10N2O
Molecular Mass: 150.1778
Monoisotopic Mass: 150.07931295
SMILES and InChIs

SMILES:
c1c(=O)[nH]c2CNCCc2c1
Canonical SMILES:
C1NCCc2c1[nH]c(=O)cc2
InChI:
InChI=1S/C8H10N2O/c11-8-2-1-6-3-4-9-5-7(6)10-8/h1-2,9H,3-5H2,(H,10,11)
InChIKey:
OZLBNELUODRSQZ-UHFFFAOYSA-N

Cite this record

CBID:813914 http://www.chembase.cn/molecule-813914.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-1,7-naphthyridin-2-one
IUPAC Traditional name
5,6,7,8-tetrahydro-1H-1,7-naphthyridin-2-one
Synonyms
5,6,7,8-tetrahydro-1,7-naphthyridin-2(1H)-one
CAS Number
1196154-84-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36024 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36024 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.227531  H Acceptors
H Donor LogD (pH = 5.5) -3.5416784 
LogD (pH = 7.4) -1.8707734  Log P -0.7324484 
Molar Refractivity 44.3906 cm3 Polarizability 16.259455 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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