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886766-25-2 molecular structure
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tert-butyl 2-(propan-2-yl)piperazine-1-carboxylate

ChemBase ID: 52768
Molecular Formular: C12H24N2O2
Molecular Mass: 228.33116
Monoisotopic Mass: 228.18377802
SMILES and InChIs

SMILES:
N1(C(CNCC1)C(C)C)C(=O)OC(C)(C)C
Canonical SMILES:
CC(C1CNCCN1C(=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
InChIKey:
NZTWGWFHWJARJX-UHFFFAOYSA-N

Cite this record

CBID:52768 http://www.chembase.cn/molecule-52768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-(propan-2-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 2-isopropylpiperazine-1-carboxylate
Synonyms
tert-Butyl 2-isopropylpiperazine-1-carboxylate
1-Boc-2-Isopropylpiperazine
1-BOC-2-ISOPROPYL-PIPERAZINE
CAS Number
886766-25-2
MDL Number
MFCD08273957
PubChem SID
162057531
PubChem CID
44118797

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
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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