tris(2-aminoacetic acid); sulfuric acid

• ChemBase ID: 130282
• Molecular Formular: C6H17N3O10S
• Molecular Mass: 323.27828
• Monoisotopic Mass: 323.06346476
• SMILES: O=C(O)CN.O=S(=O)(O)O.O=C(O)CN.O=C(O)CN
• Canonical SMILES: OS(=O)(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O
• InChI: InChI=1S/3C2H5NO2.H2O4S/c3*3-1-2(4)5;1-5(2,3)4/h3*1,3H2,(H,4,5);(H2,1,2,3,4)
• InChIKey: GZXOHHPYODFEGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-aminoacetic acid); sulfuric acid
• IUPAC Traditional name: tris(glycine); sulfuric acid
• Synonyms: Glycine sulfate; TGS; Triglycine sulfate

Database IDs

• CAS Number: 513-29-1
• PubChem SID: 162224561
• PubChem CID: 10551
• Chemspider ID: 10111
• Wikipedia Title: Triglycine_sulfate

CALCULATED PROPERTIES

• Acid pKa: 2.307457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4094565
• LogD (pH = 7.4): -3.4150424
• Log P: -3.4094596
• Molar Refractivity: 16.0034 cm^3
• Polarizability: 6.549665 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White powder
• Density: 1.69 g/cm^3