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259808-67-8 molecular structure
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tert-butyl 3,3-dimethylpiperazine-1-carboxylate

ChemBase ID: 68697
Molecular Formular: C11H22N2O2
Molecular Mass: 214.30458
Monoisotopic Mass: 214.16812795
SMILES and InChIs

SMILES:
N1(CC(NCC1)(C)C)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCNC(C1)(C)C)OC(C)(C)C
InChI:
InChI=1S/C11H22N2O2/c1-10(2,3)15-9(14)13-7-6-12-11(4,5)8-13/h12H,6-8H2,1-5H3
InChIKey:
LBAIYWWWORXVEQ-UHFFFAOYSA-N

Cite this record

CBID:68697 http://www.chembase.cn/molecule-68697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3,3-dimethylpiperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 3,3-dimethylpiperazine-1-carboxylate
Synonyms
1-Boc-3,3-Dimethylpiperazine
tert-butyl 3,3-dimethylpiperazine-1-carboxylate
CAS Number
259808-67-8
MDL Number
MFCD07371651
PubChem SID
162034427
PubChem CID
22710387

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1740003  LogD (pH = 7.4) 0.5585407 
Log P 1.2515379  Molar Refractivity 59.5009 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)
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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