tris(2-amino-2-(hydroxymethyl)propane-1,3-diol); 2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 133275
• Molecular Formular: C18H41N3O16
• Molecular Mass: 555.52864
• Monoisotopic Mass: 555.24868225
• SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.OCC(CO)(CO)N.OCC(CO)(CO)N.OCC(CO)(CO)N
• InChI: InChI=1S/C6H8O7.3C4H11NO3/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*5-4(1-6,2-7)3-8/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*6-8H,1-3,5H2
• InChIKey: OHSJHRFFVBSWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-amino-2-(hydroxymethyl)propane-1,3-diol); 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: citro; tris(tris buffer)
• Synonyms: Trizma® citrate tribasic solution; Trizma® 柠檬酸盐 三元 溶液

Database IDs

• CAS Number: 6986-91-0
• MDL Number: MFCD00058332
• PubChem SID: 162227552
• PubChem CID: 71308648

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 35.6239 cm^3
• Polarizability: 14.4795475 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Concentration: 1 M

DETAILS

Sigma Aldrich - T2660

法律信息
Trizma 注册商标 Sigma-Aldrich Co. LLC