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205264-33-1 molecular structure
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tert-butyl 4-(isoquinolin-1-yl)piperazine-1-carboxylate

ChemBase ID: 69139
Molecular Formular: C18H23N3O2
Molecular Mass: 313.39412
Monoisotopic Mass: 313.17902699
SMILES and InChIs

SMILES:
N1(CCN(CC1)c1nccc2ccccc12)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)c1nccc2c1cccc2)OC(C)(C)C
InChI:
InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-12-10-20(11-13-21)16-15-7-5-4-6-14(15)8-9-19-16/h4-9H,10-13H2,1-3H3
InChIKey:
WVMXGIDINZEYFT-UHFFFAOYSA-N

Cite this record

CBID:69139 http://www.chembase.cn/molecule-69139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(isoquinolin-1-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(isoquinolin-1-yl)piperazine-1-carboxylate
Synonyms
1-Boc-4-Isoquinolin-1-yl-piperazine
CAS Number
205264-33-1
MDL Number
MFCD18205975
PubChem SID
162034868
PubChem CID
54451864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54451864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1360767  LogD (pH = 7.4) 3.115381 
Log P 3.1948164  Molar Refractivity 90.8439 cm3
Polarizability 35.82352 Å3 Polar Surface Area 45.67 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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