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53788-49-1 molecular structure
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tert-butyl 4-methylpiperazine-1-carboxylate

ChemBase ID: 162606
Molecular Formular: C10H20N2O2
Molecular Mass: 200.278
Monoisotopic Mass: 200.15247789
SMILES and InChIs

SMILES:
C1N(CCN(C1)C(=O)OC(C)(C)C)C
Canonical SMILES:
CN1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h5-8H2,1-4H3
InChIKey:
CJDYFMIDIQXELO-UHFFFAOYSA-N

Cite this record

CBID:162606 http://www.chembase.cn/molecule-162606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-methylpiperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-methylpiperazine-1-carboxylate
Synonyms
4-Methyl-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester
1-Methyl-4-(tert-butoxycarbonyl)piperazine
4-Methylpiperazine-1-carboxylic Acid tert-Butyl Ester
N-Boc-N-methylpiperazine
CAS Number
53788-49-1
PubChem SID
162256741
PubChem CID
11401394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B656970 external link Add to cart
PubChem 11401394 external link
Data Source Data ID Price
TRC
B656970 external link Add to cart Please log in.
Data Source Data ID
PubChem 11401394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.46415603  LogD (pH = 7.4) 0.82112086 
Log P 0.93743414  Molar Refractivity 55.7386 cm3
Polarizability 21.854008 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colorless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B656970 external link
Used in the preparation of piperazine-1-carboxamide derivatives as fatty acid amide hydrolase (FAAH) inhibitors.

REFERENCES

REFERENCES

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  • • Glorius, F., et al.: Org. Biomol. Chem., 3, 4171 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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