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844891-10-7 molecular structure
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tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate

ChemBase ID: 92886
Molecular Formular: C16H23BrN2O2
Molecular Mass: 355.27002
Monoisotopic Mass: 354.09428999
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)CCN(CC1)Cc1ccc(cc1)Br
Canonical SMILES:
O=C(N1CCN(CC1)Cc1ccc(cc1)Br)OC(C)(C)C
InChI:
InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)12-13-4-6-14(17)7-5-13/h4-7H,8-12H2,1-3H3
InChIKey:
JSRUCGIETXRETJ-UHFFFAOYSA-N

Cite this record

CBID:92886 http://www.chembase.cn/molecule-92886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[(4-bromophenyl)methyl]piperazine-1-carboxylate
Synonyms
tert-butyl 4-(4-bromobenzyl)piperazine-1-carboxylate
tert-Butyl 4-(4-bromobenzyl)piperazine-1-carboxylate
4-(4-Bromobenzyl)piperazine, N1-BOC protected 95%
CAS Number
844891-10-7
MDL Number
MFCD06659068
PubChem SID
162079584
PubChem CID
2795519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1336727  LogD (pH = 7.4) 3.4253252 
Log P 3.43066  Molar Refractivity 87.974 cm3
Polarizability 34.185204 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-72°C expand Show data source
Storage Warning
Corrosive 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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