Home > Compound List > Compound details
870703-78-9 molecular structure
click picture or here to close

2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}but-3-enoic acid

ChemBase ID: 142486
Molecular Formular: C13H22N2O4
Molecular Mass: 270.32478
Monoisotopic Mass: 270.15795719
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCN(CC1)C(C=C)C(=O)O
Canonical SMILES:
C=CC(C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H22N2O4/c1-5-10(11(16)17)14-6-8-15(9-7-14)12(18)19-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,16,17)
InChIKey:
ZXJMXILXWUNTEW-UHFFFAOYSA-N

Cite this record

CBID:142486 http://www.chembase.cn/molecule-142486.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}but-3-enoic acid
IUPAC Traditional name
2-[4-(tert-butoxycarbonyl)piperazin-1-yl]but-3-enoic acid
Synonyms
2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-3-butanoic acid
2-(4-Boc-piperazin-1-yl)-3-butenoic acid
2-[4-(叔丁氧基羰基)哌嗪-1-基]-3-丁酸
2-(4-Boc-哌嗪-1-基)-3-丁烯酸
CAS Number
870703-78-9
MDL Number
MFCD07369763
PubChem SID
162236715
24883947
PubChem CID
16217931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
653357 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0820835  H Acceptors
H Donor LogD (pH = 5.5) -1.2972612 
LogD (pH = 7.4) -1.655425  Log P -1.2890204 
Molar Refractivity 70.7312 cm3 Polarizability 27.69301 Å3
Polar Surface Area 70.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157 °C (D)(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
41-50 expand Show data source
Safety Statements
26-39-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318-H400 expand Show data source
GHS Precautionary statements
P273-P280-P305 + P351 + P338 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H22N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653357 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