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129779-30-2 molecular structure
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tert-butyl 3,5-dimethylpiperazine-1-carboxylate

ChemBase ID: 67228
Molecular Formular: C11H22N2O2
Molecular Mass: 214.30458
Monoisotopic Mass: 214.16812795
SMILES and InChIs

SMILES:
N1(CC(NC(C1)C)C)C(=O)OC(C)(C)C
Canonical SMILES:
CC1NC(C)CN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H22N2O2/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h8-9,12H,6-7H2,1-5H3
InChIKey:
NUZXPHIQZUYMOR-UHFFFAOYSA-N

Cite this record

CBID:67228 http://www.chembase.cn/molecule-67228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3,5-dimethylpiperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 3,5-dimethylpiperazine-1-carboxylate
Synonyms
1-Boc-3,5-Dimethylpiperazine
tert-butyl 3,5-dimethylpiperazine-1-carboxylate
CAS Number
129779-30-2
639068-43-2
MDL Number
MFCD06795911
MFCD07371499
PubChem SID
162032964
PubChem CID
22219990

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0322847  LogD (pH = 7.4) 0.699908 
Log P 1.3875363  Molar Refractivity 59.2815 cm3
Polarizability 23.692034 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
64 - 66°C expand Show data source
Hydrophobicity(logP)
2.603 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
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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