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500129-54-4 molecular structure
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tert-butyl 3-(2-phenylethyl)piperazine-1-carboxylate

ChemBase ID: 806028
Molecular Formular: C17H26N2O2
Molecular Mass: 290.40054
Monoisotopic Mass: 290.19942808
SMILES and InChIs

SMILES:
C1C(NCCN1C(=O)OC(C)(C)C)CCc1ccccc1
Canonical SMILES:
O=C(N1CCNC(C1)CCc1ccccc1)OC(C)(C)C
InChI:
InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-12-11-18-15(13-19)10-9-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3
InChIKey:
ZYBNWWDFSZMFFA-UHFFFAOYSA-N

Cite this record

CBID:806028 http://www.chembase.cn/molecule-806028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(2-phenylethyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(2-phenylethyl)piperazine-1-carboxylate
Synonyms
3-PHENETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
500129-54-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23333 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23333 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) 0.85576886  LogD (pH = 7.4) 2.557608 
Log P 3.0718563  Molar Refractivity 84.0827 cm3
Polarizability 33.208344 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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