{1,3-bis[(2H)hydroxy]-2-{[(2H)hydroxy](2H2)methyl}(2H4)propan-2-yl}bis({2-[(2H)hydroxy](2H4)ethyl})amine

• ChemBase ID: 142643
• Molecular Formular: C8H19NO5
• Molecular Mass: 209.24016
• Monoisotopic Mass: 209.12632271
• SMILES: C(CO)N(CCO)C(CO)(CO)CO
• Canonical SMILES: OCCN(C(CO)(CO)CO)CCO
• InChI: InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2
• InChIKey: OWMVSZAMULFTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,3-bis[(^2H)hydroxy]-2-{[(^2H)hydroxy](^2H₂)methyl}(^2H₄)propan-2-yl}bis({2-[(^2H)hydroxy](^2H₄)ethyl})amine
• IUPAC Traditional name: {1,3-bis[(^2H)hydroxy]-2-{[(^2H)hydroxy](^2H₂)methyl}(^2H₄)propan-2-yl}bis({2-[(^2H)hydroxy](^2H₄)ethyl})amine
• Synonyms: 2,2-Bis(hydroxymethyl)-2,2′,2″-nitrilotriethanol-d19; Bis-tris-d19; 2,2-双(羟基甲基)-2,2′,2″-次氮基三乙醇-d19; 2,2-双二羟甲基苯胺-d19

Database IDs

• CAS Number: 352534-93-1
• MDL Number: MFCD07784366
• PubChem SID: 24884100; 162236869
• PubChem CID: 16217961

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: 20.553867 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 °C(lit.)
• Mass Shift: M+19

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 227.98 by atom % calculation
• Linear Formula: (DOCD2CD2)2NC(CD2OD)3

DETAILS

Sigma Aldrich - 655392

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.