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674792-05-3 molecular structure
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tert-butyl (2S)-2-(propan-2-yl)piperazine-1-carboxylate

ChemBase ID: 64685
Molecular Formular: C12H24N2O2
Molecular Mass: 228.33116
Monoisotopic Mass: 228.18377802
SMILES and InChIs

SMILES:
C(=O)(N1[C@@H](C(C)C)CNCC1)OC(C)(C)C
Canonical SMILES:
CC([C@H]1CNCCN1C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C12H24N2O2/c1-9(2)10-8-13-6-7-14(10)11(15)16-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m1/s1
InChIKey:
NZTWGWFHWJARJX-SNVBAGLBSA-N

Cite this record

CBID:64685 http://www.chembase.cn/molecule-64685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-2-(propan-2-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl (2S)-2-isopropylpiperazine-1-carboxylate
Synonyms
tert-Butyl (2S)-2-(propan-2-yl)piperazine-1-carboxylate
(2S)-2-Isopropylpiperazine, N1-BOC protected
(S)-1-Boc-2-isopropylpiperazine
(S)-1-Boc-2-Isopropylpiperazine
(S)-1-Boc-2-异丙基哌嗪
CAS Number
674792-05-3
MDL Number
MFCD03787918
PubChem SID
162030424
PubChem CID
17750439

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5289066  LogD (pH = 7.4) 1.2007632 
Log P 1.8584565  Molar Refractivity 63.8583 cm3
Polarizability 25.531202 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% 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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