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1222533-81-4 molecular structure
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methyl 3-[8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]prop-2-enoate

ChemBase ID: 51651
Molecular Formular: C17H22N2O3
Molecular Mass: 302.36818
Monoisotopic Mass: 302.16304257
SMILES and InChIs

SMILES:
c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)/C=C/C(=O)OC
Canonical SMILES:
COC(=O)/C=C/c1cnc2c(c1)CCCN2C(=O)C(C)(C)C
InChI:
InChI=1S/C17H22N2O3/c1-17(2,3)16(21)19-9-5-6-13-10-12(11-18-15(13)19)7-8-14(20)22-4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+
InChIKey:
BQVQCJGHSIKDMY-BQYQJAHWSA-N

Cite this record

CBID:51651 http://www.chembase.cn/molecule-51651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]prop-2-enoate
methyl (2E)-3-[8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]prop-2-enoate
IUPAC Traditional name
methyl 3-[8-(2,2-dimethylpropanoyl)-6,7-dihydro-5H-1,8-naphthyridin-3-yl]prop-2-enoate
methyl (2E)-3-[8-(2,2-dimethylpropanoyl)-6,7-dihydro-5H-1,8-naphthyridin-3-yl]prop-2-enoate
Synonyms
(E)-Methyl 3-(8-pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylate
(E)-Methyl 3-(8-pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylate
CAS Number
1222533-81-4
MDL Number
MFCD16628240
PubChem SID
162056414
PubChem CID
49761603

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2777112  LogD (pH = 7.4) 3.2778668 
Log P 3.2778687  Molar Refractivity 85.5775 cm3
Polarizability 32.595657 Å3 Polar Surface Area 59.5 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)
C17H22N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000857 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

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