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501126-37-0 molecular structure
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tert-butyl 4-(2-fluoro-4-formylphenyl)piperazine-1-carboxylate

ChemBase ID: 38316
Molecular Formular: C16H21FN2O3
Molecular Mass: 308.3479432
Monoisotopic Mass: 308.15362076
SMILES and InChIs

SMILES:
C(=O)c1cc(c(cc1)N1CCN(CC1)C(=O)OC(C)(C)C)F
Canonical SMILES:
O=Cc1ccc(c(c1)F)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H21FN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)14-5-4-12(11-20)10-13(14)17/h4-5,10-11H,6-9H2,1-3H3
InChIKey:
QHULRHKHBHDEIS-UHFFFAOYSA-N

Cite this record

CBID:38316 http://www.chembase.cn/molecule-38316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2-fluoro-4-formylphenyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2-fluoro-4-formylphenyl)piperazine-1-carboxylate
Synonyms
4-(4-Boc-piperazino-1-yl)-3-fluorobenzaldehyde
CAS Number
501126-37-0
MDL Number
MFCD11849901
PubChem SID
161001623
PubChem CID
20785664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 20785664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6837587  LogD (pH = 7.4) 2.6837587 
Log P 2.6837587  Molar Refractivity 83.0375 cm3
Polarizability 30.82846 Å3 Polar Surface Area 49.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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