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MFCD17977006 molecular structure
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2-oxo-6-(2-phenylethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile

ChemBase ID: 270846
Molecular Formular: C17H17N3O
Molecular Mass: 279.33638
Monoisotopic Mass: 279.13716218
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c2c(c1)CN(CC2)CCc1ccccc1)C#N
Canonical SMILES:
N#Cc1cc2CN(CCc3ccccc3)CCc2[nH]c1=O
InChI:
InChI=1S/C17H17N3O/c18-11-14-10-15-12-20(9-7-16(15)19-17(14)21)8-6-13-4-2-1-3-5-13/h1-5,10H,6-9,12H2,(H,19,21)
InChIKey:
JNTXREYPFBXGRS-UHFFFAOYSA-N

Cite this record

CBID:270846 http://www.chembase.cn/molecule-270846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-6-(2-phenylethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile
IUPAC Traditional name
2-oxo-6-(2-phenylethyl)-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
Synonyms
2-oxo-6-(2-phenylethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carbonitrile
MDL Number
MFCD17977006
PubChem SID
164326756
PubChem CID
50990318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69985 external link Add to cart Please log in.
Data Source Data ID
PubChem 50990318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0832443  H Acceptors
H Donor LogD (pH = 5.5) -1.2966624 
LogD (pH = 7.4) 0.08688445  Log P 0.21532245 
Molar Refractivity 84.2169 cm3 Polarizability 31.146643 Å3
Polar Surface Area 56.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
Hydrophobicity(logP)
1.382 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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