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128019-59-0 molecular structure
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4-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid

ChemBase ID: 39482
Molecular Formular: C10H18N2O4
Molecular Mass: 230.26092
Monoisotopic Mass: 230.12665707
SMILES and InChIs

SMILES:
C1CN(CC(N1)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)C1NCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H18N2O4/c1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14/h7,11H,4-6H2,1-3H3,(H,13,14)
InChIKey:
YRYAXQJXMBETAT-UHFFFAOYSA-N

Cite this record

CBID:39482 http://www.chembase.cn/molecule-39482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
IUPAC Traditional name
4-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
Synonyms
Boc-2-carboxypiperazine
4-(tert-Butoxycarbonyl)piperazine-2-carboxylic acid
4-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
4-N-boc-piperazine-2-carboxylic acid
1-Boc-piperazine-3-carboxylic acid
4-(tert-Butoxycarbonyl)piperazine-2-carboxylic acid
Piperazine-1,3-dicarboxylic acid 1-tert-butyl ester
4-Boc-piperazine-2-carboxylic acid
1-Boc-哌嗪-3-甲酸
4-叔丁氧基羰基哌嗪-2-羧酸
哌嗪-1,3-二甲酸 1-叔丁酯
4-Boc-哌嗪-2-羧酸
CAS Number
128019-59-0
MDL Number
MFCD01076218
PubChem SID
161002789
PubChem CID
5175855

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7739666  H Acceptors
H Donor LogD (pH = 5.5) -2.2019575 
LogD (pH = 7.4) -2.3220618  Log P -2.200861 
Molar Refractivity 56.2738 cm3 Polarizability 22.460443 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
231-239 °C expand Show data source
Hydrophobicity(logP)
0.456 expand Show data source
Storage Warning
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
German water hazard class
3 expand Show data source
Risk Statements
36-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C10H18N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 676365 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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