2-aminoethan-1-ol; 2-sulfanylacetic acid

• ChemBase ID: 110498
• Molecular Formular: C4H11NO3S
• Molecular Mass: 153.20004
• Monoisotopic Mass: 153.04596422
• SMILES: NCCO.OC(=O)CS
• Canonical SMILES: SCC(=O)O.NCCO
• InChI: InChI=1S/C2H7NO.C2H4O2S/c3-1-2-4;3-2(4)1-5/h4H,1-3H2;5H,1H2,(H,3,4)
• InChIKey: XTJCJAPNPGGFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoethan-1-ol; 2-sulfanylacetic acid
• IUPAC Traditional name: ethanolamine; thioglycolic acid
• Synonyms: ETHANOLAMINE THIOGLYCOLATE, 40% SOLUTION

Database IDs

• CAS Number: 126-97-6
• PubChem SID: 162095880
• PubChem CID: 160430

CALCULATED PROPERTIES

• Acid pKa: 4.2001157
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3153695
• LogD (pH = 7.4): -3.0313642
• Log P: 0.003219707
• Molar Refractivity: 20.4729 cm^3
• Polarizability: 8.076863 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215269

MP Biomedicals Rare Chemical collection