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1060816-50-3 molecular structure
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tert-butyl 7-chloro-1,2,3,4-tetrahydro-2,6-naphthyridine-2-carboxylate

ChemBase ID: 813755
Molecular Formular: C13H17ClN2O2
Molecular Mass: 268.73928
Monoisotopic Mass: 268.09785547
SMILES and InChIs

SMILES:
C1N(Cc2cc(ncc2C1)Cl)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCc2c(C1)cc(nc2)Cl)OC(C)(C)C
InChI:
InChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)16-5-4-9-7-15-11(14)6-10(9)8-16/h6-7H,4-5,8H2,1-3H3
InChIKey:
KWEUYGQXJOTAGR-UHFFFAOYSA-N

Cite this record

CBID:813755 http://www.chembase.cn/molecule-813755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 7-chloro-1,2,3,4-tetrahydro-2,6-naphthyridine-2-carboxylate
IUPAC Traditional name
tert-butyl 7-chloro-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
Synonyms
tert-butyl 7-chloro-3,4-dihydro-2,6-naphthyridine-2(1H)-carboxylate
CAS Number
1060816-50-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35837 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4612162  LogD (pH = 7.4) 2.4612255 
Log P 2.4612257  Molar Refractivity 71.3199 cm3
Polarizability 27.290161 Å3 Polar Surface Area 42.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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