Home > Compound List > Compound details
76003-29-7 molecular structure
click picture or here to close

tert-butyl 3-oxopiperazine-1-carboxylate

ChemBase ID: 19019
Molecular Formular: C9H16N2O3
Molecular Mass: 200.23494
Monoisotopic Mass: 200.11609238
SMILES and InChIs

SMILES:
C(=O)(N1CC(=O)NCC1)OC(C)(C)C
Canonical SMILES:
O=C1NCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-5-4-10-7(12)6-11/h4-6H2,1-3H3,(H,10,12)
InChIKey:
FCMLWBBLOASUSO-UHFFFAOYSA-N

Cite this record

CBID:19019 http://www.chembase.cn/molecule-19019.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-oxopiperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-oxopiperazine-1-carboxylate
Synonyms
tert-Butyl 3-oxopiperazine-1-carboxylate
1-(tert-Butoxycarbonyl)-3-oxopiperazine
Piperazin-3-one, N1-BOC protected
1-Boc-3-oxopiperazine
1-Boc-3-Oxopiperazine
tert-butyl 3-oxopiperazine-1-carboxylate
3-Oxo-piperazine-1-carboxylic acid tert-butylester
1-Boc-3-piperazinone
tert-Butyl 3-oxo-1-piperazinecarboxylate
3-氧代-1-哌嗪羧酸叔丁酯
1-Boc-3-氧哌嗪
CAS Number
76003-29-7
MDL Number
MFCD02181069
PubChem SID
24883923
160982326
24883104
PubChem CID
3157178

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.208798  H Acceptors
H Donor LogD (pH = 5.5) -0.18649359 
LogD (pH = 7.4) -0.18649365  Log P -0.18649359 
Molar Refractivity 50.523 cm3 Polarizability 19.763334 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-160 °C expand Show data source
156-160 °C(lit.) expand Show data source
156-160°C expand Show data source
156-160°C expand Show data source
157 - 159°C expand Show data source
Hydrophobicity(logP)
1.22 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Grade
puriss. expand Show data source
Empirical Formula (Hill Notation)
C9H16N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653039 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 641057 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle