sodium 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonate

• ChemBase ID: 155077
• Molecular Formular: C12H29N2NaO12S2
• Molecular Mass: 480.48463
• Monoisotopic Mass: 480.10596066
• SMILES: C(CS(=O)(=O)O)NC(CO)(CO)CO.C(CS(=O)(=O)[O-])NC(CO)(CO)CO.[Na+]
• Canonical SMILES: OCC(NCCS(=O)(=O)O)(CO)CO.OCC(NCCS(=O)(=O)[O-])(CO)CO.[Na+]
• InChI: InChI=1S/2C6H15NO6S.Na/c2*8-3-6(4-9,5-10)7-1-2-14(11,12)13;/h2*7-10H,1-5H2,(H,11,12,13);/q;;+1/p-1
• InChIKey: HKLKIYDMMZWFEX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonic acid 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethane-1-sulfonate
• IUPAC Traditional name: sodium tes (buffer) 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}ethanesulfonate
• Synonyms: 2-[(2-Hydroxy-1,1-bis[hydroxymethyl]ethyl)amino]ethanesulfonic acid; N-tris(Hydroxymethyl)methyl-2-aminoethanesulfonic acid; TES hemisodium salt; 2-[[三(羟甲基)甲基]氨基]乙磺酸; N-三(羟甲基)甲基-2-氨基乙烷磺酸; Tris 乙磺酸 半钠盐

Database IDs

• MDL Number: MFCD00133845
• PubChem SID: 162249215
• PubChem CID: 71312073

CALCULATED PROPERTIES

• Acid pKa: -1.526248
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.478894
• LogD (pH = 7.4): -4.557445
• Log P: -4.4777946
• Molar Refractivity: 47.8164 cm^3
• Polarizability: 20.069412 Å^3
• Polar Surface Area: 127.09 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 7.5 (25°C)

Safety Information

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

Product Information

• Useful pH Range: 6.8 - 8.2