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120737-77-1 molecular structure
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tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate

ChemBase ID: 51940
Molecular Formular: C17H26N2O2
Molecular Mass: 290.40054
Monoisotopic Mass: 290.19942808
SMILES and InChIs

SMILES:
N1(C(CN(CC1)Cc1ccccc1)C)C(=O)OC(C)(C)C
Canonical SMILES:
CC1CN(CCN1C(=O)OC(C)(C)C)Cc1ccccc1
InChI:
InChI=1S/C17H26N2O2/c1-14-12-18(13-15-8-6-5-7-9-15)10-11-19(14)16(20)21-17(2,3)4/h5-9,14H,10-13H2,1-4H3
InChIKey:
ZPDZNQZBTLCTDV-UHFFFAOYSA-N

Cite this record

CBID:51940 http://www.chembase.cn/molecule-51940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate
Synonyms
4-Benzyl-2-methylpiperazine-1-carboxylic acid tert-butyl ester
CAS Number
120737-77-1
MDL Number
MFCD03265484
PubChem SID
162056703
PubChem CID
15087789

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056542 external link Add to cart Please log in.
Data Source Data ID
PubChem 15087789 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3203183  LogD (pH = 7.4) 2.8425913 
Log P 3.0784824  Molar Refractivity 84.77 cm3
Polarizability 33.282623 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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