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215184-78-4 molecular structure
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tert-butyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

ChemBase ID: 68365
Molecular Formular: C14H18BrNO2
Molecular Mass: 312.20222
Monoisotopic Mass: 311.05209082
SMILES and InChIs

SMILES:
C1N(CCc2c(cccc12)Br)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCc2c(C1)cccc2Br)OC(C)(C)C
InChI:
InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-8-7-11-10(9-16)5-4-6-12(11)15/h4-6H,7-9H2,1-3H3
InChIKey:
YSAAGRAKROVFRY-UHFFFAOYSA-N

Cite this record

CBID:68365 http://www.chembase.cn/molecule-68365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
IUPAC Traditional name
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
Synonyms
tert-Butyl 5-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
CAS Number
215184-78-4
MDL Number
MFCD08752227
PubChem SID
162034096
PubChem CID
18315369

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18315369 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6234288  LogD (pH = 7.4) 3.6234288 
Log P 3.6234288  Molar Refractivity 75.2335 cm3
Polarizability 29.003426 Å3 Polar Surface Area 29.54 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
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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