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1184950-48-8 molecular structure
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tert-butyl 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

ChemBase ID: 289694
Molecular Formular: C13H17BrN2O2
Molecular Mass: 313.19028
Monoisotopic Mass: 312.04733979
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCc2ncc(Br)cc2C1
Canonical SMILES:
Brc1cnc2c(c1)CN(CC2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H17BrN2O2/c1-13(2,3)18-12(17)16-5-4-11-9(8-16)6-10(14)7-15-11/h6-7H,4-5,8H2,1-3H3
InChIKey:
BWCWLVFPHPFTEW-UHFFFAOYSA-N

Cite this record

CBID:289694 http://www.chembase.cn/molecule-289694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-bromo-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
IUPAC Traditional name
tert-butyl 3-bromo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
Synonyms
tert-Butyl 3-bromo-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate
CAS Number
1184950-48-8
PubChem SID
180675225
PubChem CID
66778468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD225132 Please log in.
Data Source Data ID
PubChem 66778468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4351065  LogD (pH = 7.4) 2.4355738 
Log P 2.4355798  Molar Refractivity 72.4988 cm3
Polarizability 28.172024 Å3 Polar Surface Area 42.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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