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481038-63-5 molecular structure
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tert-butyl 2-benzylpiperazine-1-carboxylate

ChemBase ID: 799281
Molecular Formular: C16H24N2O2
Molecular Mass: 276.37396
Monoisotopic Mass: 276.18377802
SMILES and InChIs

SMILES:
C1(CNCCN1C(=O)OC(C)(C)C)Cc1ccccc1
Canonical SMILES:
O=C(N1CCNCC1Cc1ccccc1)OC(C)(C)C
InChI:
InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-17-12-14(18)11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3
InChIKey:
QKUHUJCLUFLGCI-UHFFFAOYSA-N

Cite this record

CBID:799281 http://www.chembase.cn/molecule-799281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-benzylpiperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 2-benzylpiperazine-1-carboxylate
Synonyms
2-Benzyl-piperazine-1-carboxylic acid tert-butyl ester
CAS Number
481038-63-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13699 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13699 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) 0.4993312  LogD (pH = 7.4) 2.1778839 
Log P 2.6272876  Molar Refractivity 79.4817 cm3
Polarizability 31.441454 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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