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243641-37-4 molecular structure
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tert-butyl 7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate

ChemBase ID: 16209
Molecular Formular: C14H20N2O2
Molecular Mass: 248.3208
Monoisotopic Mass: 248.15247789
SMILES and InChIs

SMILES:
C1CN(c2c(C1)ccc(n2)C)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCc2c1nc(C)cc2)OC(C)(C)C
InChI:
InChI=1S/C14H20N2O2/c1-10-7-8-11-6-5-9-16(12(11)15-10)13(17)18-14(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKey:
CHWMFCCGEWQABK-UHFFFAOYSA-N

Cite this record

CBID:16209 http://www.chembase.cn/molecule-16209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate
IUPAC Traditional name
tert-butyl 7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
Synonyms
7-Methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid tert-butyl ester
7-Methyl-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid tert-butyl ester
7-Methyl-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid tert-butyl ester
CAS Number
243641-37-4
MDL Number
MFCD06659018
PubChem SID
160979516
PubChem CID
17750173

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.740159  LogD (pH = 7.4) 2.7408764 
Log P 2.7408855  Molar Refractivity 70.1248 cm3
Polarizability 27.087381 Å3 Polar Surface Area 42.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99.8-99.9°C expand Show data source
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
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C14H20N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000833 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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