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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 119459-26-6
• PubChem SID: 24873581; 162240055
• PubChem CID: 71311192

CALCULATED PROPERTIES

• Acid pKa: 3.688949
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.192538
• LogD (pH = 7.4): -5.496309
• Log P: 0.7285993
• Molar Refractivity: 48.6596 cm^3
• Polarizability: 19.122988 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Concentration: 75 wt. % in H2O
• Empirical Formula (Hill Notation): C10H24N2O6S2

DETAILS

Sigma Aldrich - 516716

Legal Information
Product of Arkema
TPS is a trademark of Arkema France