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886767-61-9 molecular structure
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tert-butyl 3-(3-bromophenyl)piperazine-1-carboxylate

ChemBase ID: 805434
Molecular Formular: C15H21BrN2O2
Molecular Mass: 341.24344
Monoisotopic Mass: 340.07863992
SMILES and InChIs

SMILES:
C1C(NCCN1C(=O)OC(C)(C)C)c1cc(ccc1)Br
Canonical SMILES:
Brc1cccc(c1)C1NCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-7-17-13(10-18)11-5-4-6-12(16)9-11/h4-6,9,13,17H,7-8,10H2,1-3H3
InChIKey:
GBSJUGQKOBCQRZ-UHFFFAOYSA-N

Cite this record

CBID:805434 http://www.chembase.cn/molecule-805434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(3-bromophenyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(3-bromophenyl)piperazine-1-carboxylate
Synonyms
3-(3-BROMO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
886767-61-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22738 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22738 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.542076  LogD (pH = 7.4) 2.9432018 
Log P 3.107379  Molar Refractivity 82.3495 cm3
Polarizability 32.358055 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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