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119459-26-6 molecular structure
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bis(2-aminoethan-1-ol); 3-[(2-carboxyethyl)disulfanyl]propanoic acid

ChemBase ID: 145854
Molecular Formular: C10H24N2O6S2
Molecular Mass: 332.43736
Monoisotopic Mass: 332.1075785
SMILES and InChIs

SMILES:
C(CSSCCC(=O)O)C(=O)O.C(CO)N.C(CO)N
Canonical SMILES:
OC(=O)CCSSCCC(=O)O.NCCO.NCCO
InChI:
InChI=1S/C6H10O4S2.2C2H7NO/c7-5(8)1-3-11-12-4-2-6(9)10;2*3-1-2-4/h1-4H2,(H,7,8)(H,9,10);2*4H,1-3H2
InChIKey:
OBJGBTROGRUPPA-UHFFFAOYSA-N

Cite this record

CBID:145854 http://www.chembase.cn/molecule-145854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(2-aminoethan-1-ol); 3-[(2-carboxyethyl)disulfanyl]propanoic acid
IUPAC Traditional name
4,5-dithia-octandioic acid; bis(ethanolamine)
Synonyms
TPS™ 15
Ethanolamine dithiodipropionate solution
乙醇胺二硫代二丙酸酯 溶液
CAS Number
119459-26-6
PubChem SID
24873581
162240055
PubChem CID
71311192

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
516716 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311192 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.688949  H Acceptors
H Donor LogD (pH = 5.5) -2.192538 
LogD (pH = 7.4) -5.496309  Log P 0.7285993 
Molar Refractivity 48.6596 cm3 Polarizability 19.122988 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Concentration
75 wt. % in H2O expand Show data source
Empirical Formula (Hill Notation)
C10H24N2O6S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 516716 external link
Legal Information
Product of Arkema
TPS is a trademark of Arkema France

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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