sodium 3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate

• ChemBase ID: 131642
• Molecular Formular: C7H16NNaO6S
• Molecular Mass: 265.25981
• Monoisotopic Mass: 265.05960252
• SMILES: C(CO)N(CCO)CC(CS(=O)(=O)[O-])O.[Na+]
• Canonical SMILES: OCCN(CC(CS(=O)(=O)[O-])O)CCO.[Na+]
• InChI: InChI=1S/C7H17NO6S.Na/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14;/h7,9-11H,1-6H2,(H,12,13,14);/q;+1/p-1
• InChIKey: UASJMJKAMKICKL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate
• IUPAC Traditional name: sodium 3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonate
• Synonyms: DIPSO sodium salt; 3-(N,N-双[2-羟乙基]氨基)-2-羟基丙磺酸; DIPSO 钠盐

Database IDs

• CAS Number: 102783-62-0
• MDL Number: MFCD00070010
• PubChem SID: 162225919; 24894195
• PubChem CID: 23667518

CALCULATED PROPERTIES

• Acid pKa: -0.91147405
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.2789307
• LogD (pH = 7.4): -4.352984
• Log P: -4.2779098
• Molar Refractivity: 52.0998 cm^3
• Polarizability: 21.75712 Å^3
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Polar Surface Area: 121.13 Å^2

PROPERTIES

Physical Property

• pKa: 7.6

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥99% (titration)
• pH Range: 7.0 - 8.2