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1222533-78-9 molecular structure
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8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonitrile

ChemBase ID: 51648
Molecular Formular: C14H17N3O
Molecular Mass: 243.30428
Monoisotopic Mass: 243.13716218
SMILES and InChIs

SMILES:
c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)C#N
Canonical SMILES:
N#Cc1cnc2c(c1)CCCN2C(=O)C(C)(C)C
InChI:
InChI=1S/C14H17N3O/c1-14(2,3)13(18)17-6-4-5-11-7-10(8-15)9-16-12(11)17/h7,9H,4-6H2,1-3H3
InChIKey:
VCMMQTXCEYFHNO-UHFFFAOYSA-N

Cite this record

CBID:51648 http://www.chembase.cn/molecule-51648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonitrile
IUPAC Traditional name
8-(2,2-dimethylpropanoyl)-6,7-dihydro-5H-1,8-naphthyridine-3-carbonitrile
Synonyms
8-Pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonitrile
8-Pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carbonitrile
CAS Number
1222533-78-9
MDL Number
MFCD16628237
PubChem SID
162056411
PubChem CID
49761600

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.591897  LogD (pH = 7.4) 2.5918972 
Log P 2.5918972  Molar Refractivity 69.5281 cm3
Polarizability 26.461746 Å3 Polar Surface Area 56.99 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H17N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000854 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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