4-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}butane-1-sulfonic acid

• ChemBase ID: 132803
• Molecular Formular: C8H19NO6S
• Molecular Mass: 257.30456
• Monoisotopic Mass: 257.09330833
• SMILES: C(CCS(=O)(=O)O)CNC(CO)(CO)CO
• Canonical SMILES: OCC(NCCCCS(=O)(=O)O)(CO)CO
• InChI: InChI=1S/C8H19NO6S/c10-5-8(6-11,7-12)9-3-1-2-4-16(13,14)15/h9-12H,1-7H2,(H,13,14,15)
• InChIKey: VFTZCDVTMZWNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}butane-1-sulfonic acid
• IUPAC Traditional name: 4-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}butane-1-sulfonic acid
• Synonyms: TABS; N-三(羟甲基)甲基-4-氨基丁磺酸; 加强片

Database IDs

• CAS Number: 54960-65-5
• MDL Number: MFCD00678129
• PubChem SID: 24899956; 162227080
• PubChem CID: 4064326

CALCULATED PROPERTIES

• Acid pKa: -0.78573775
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.9005725
• LogD (pH = 7.4): -3.9095905
• Log P: -3.9004667
• Molar Refractivity: 57.3264 cm^3
• Polarizability: 23.684122 Å^3
• Polar Surface Area: 127.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 8.9

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97% (titration)
• pH Range: 8.2 - 9.6

DETAILS

Sigma Aldrich - T1302

Linkage
TES 和 TAPS 的同系物，具有较高的 pKa 值和生物系统中相似的利用率。