2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol hydrochloride

• ChemBase ID: 133006
• Molecular Formular: C8H20ClNO5
• Molecular Mass: 245.7011
• Monoisotopic Mass: 245.10300043
• SMILES: C(CO)N(CCO)C(CO)(CO)CO.Cl
• Canonical SMILES: OCCN(C(CO)(CO)CO)CCO.Cl
• InChI: InChI=1S/C8H19NO5.ClH/c10-3-1-9(2-4-11)8(5-12,6-13)7-14;/h10-14H,1-7H2;1H
• InChIKey: VEYRVLHAMHQVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol hydrochloride
• IUPAC Traditional name: bis-tris hydrochloride
• Synonyms: BIS-TRIS hydrochloride; 双(2-羟乙基)氨基-三(羟甲基)甲烷; BIS-TRIS 盐酸盐; 2-二(2-羟乙基)氨基-2-羟甲基-1,3-丙二醇; 2-双(羟基甲基)-2,2′,2″-次氮基三乙醇

Database IDs

• CAS Number: 124763-51-5
• MDL Number: MFCD00171252
• PubChem SID: 162227283; 24891891
• PubChem CID: 16219041

CALCULATED PROPERTIES

• Acid pKa: 14.119829
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.8113337
• LogD (pH = 7.4): -4.0409145
• Log P: -3.276805
• Molar Refractivity: 51.0094 cm^3
• Polarizability: 20.21558 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 6.5

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥99.0% (titration)
• pH Range: 5.8 - 7.2