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77290-31-4 molecular structure
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tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate

ChemBase ID: 53918
Molecular Formular: C11H19N3O2
Molecular Mass: 225.28746
Monoisotopic Mass: 225.14772686
SMILES and InChIs

SMILES:
N1(CCN(CC1)CC#N)C(=O)OC(C)(C)C
Canonical SMILES:
N#CCN1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h5-9H2,1-3H3
InChIKey:
OJUKCGDZZNLDPC-UHFFFAOYSA-N

Cite this record

CBID:53918 http://www.chembase.cn/molecule-53918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate
Synonyms
1-tert-Butyloxycarbonylpiperazine-4-acetonitrile
4-Cyanomethyl-piperazine-1-carboxylic acid tert-butyl ester
tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate
CAS Number
77290-31-4
MDL Number
MFCD06795916
PubChem SID
162058681
PubChem CID
21936030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21936030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.47120252  LogD (pH = 7.4) 0.47333902 
Log P 0.47336635  Molar Refractivity 60.8025 cm3
Polarizability 23.55764 Å3 Polar Surface Area 56.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79 - 81°C expand Show data source
Partition Coefficient
0.249 expand Show data source
Hydrophobicity(logP)
1.569 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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