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67385-10-8 molecular structure
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tert-butyl N-{2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)disulfanyl]ethyl}carbamate

ChemBase ID: 152385
Molecular Formular: C14H28N2O4S2
Molecular Mass: 352.51312
Monoisotopic Mass: 352.14904939
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NCCSSCCNC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCCSSCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H28N2O4S2/c1-13(2,3)19-11(17)15-7-9-21-22-10-8-16-12(18)20-14(4,5)6/h7-10H2,1-6H3,(H,15,17)(H,16,18)
InChIKey:
HBTMWZADMHBLMY-UHFFFAOYSA-N

Cite this record

CBID:152385 http://www.chembase.cn/molecule-152385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-{2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)disulfanyl]ethyl}carbamate
IUPAC Traditional name
tert-butyl N-[2-({2-[(tert-butoxycarbonyl)amino]ethyl}disulfanyl)ethyl]carbamate
Synonyms
Di-Boc-cystamine
di-Boc-cystamine
二-叔丁氧羰基-胱胺
CAS Number
67385-10-8
MDL Number
MFCD01861323
Beilstein Number
4261397
PubChem SID
162246530
24850452
PubChem CID
3588178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
17353 external link Add to cart Please log in.
Data Source Data ID
PubChem 3588178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.548941  H Acceptors
H Donor LogD (pH = 5.5) 2.2314315 
LogD (pH = 7.4) 2.2314315  Log P 2.2314315 
Molar Refractivity 92.958 cm3 Polarizability 36.53171 Å3
Polar Surface Area 76.66 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120-122 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C14H28N2O4S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 17353 external link
Other Notes
Building block for the synthesis of thioethyl-modified peptides1,2
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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