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82673-70-9 molecular structure
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5-methoxy-1,2,3,4-tetrahydro-1,7-naphthyridin-2-one

ChemBase ID: 32561
Molecular Formular: C9H10N2O2
Molecular Mass: 178.1879
Monoisotopic Mass: 178.07422757
SMILES and InChIs

SMILES:
c1(cncc2c1CCC(=O)N2)OC
Canonical SMILES:
COc1cncc2c1CCC(=O)N2
InChI:
InChI=1S/C9H10N2O2/c1-13-8-5-10-4-7-6(8)2-3-9(12)11-7/h4-5H,2-3H2,1H3,(H,11,12)
InChIKey:
BQHIKANMZYIMTG-UHFFFAOYSA-N

Cite this record

CBID:32561 http://www.chembase.cn/molecule-32561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-1,2,3,4-tetrahydro-1,7-naphthyridin-2-one
IUPAC Traditional name
5-methoxy-3,4-dihydro-1H-1,7-naphthyridin-2-one
Synonyms
5-Methoxy-3,4-dihydro-1,7-naphthyridin-2(1H)-one
5-Methoxy-3,4-dihydro-1,7-naphthyridin-2(1H)-one
CAS Number
82673-70-9
MDL Number
MFCD11052859
PubChem SID
160995868
PubChem CID
12947115

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.297792  H Acceptors
H Donor LogD (pH = 5.5) 0.12998146 
LogD (pH = 7.4) 0.14112546  Log P 0.14127515 
Molar Refractivity 48.4922 cm3 Polarizability 17.965364 Å3
Polar Surface Area 51.22 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)
C9H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000843 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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INTERNET

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