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

• ChemBase ID: 135405
• Molecular Formular: C4H11NO3
• Molecular Mass: 121.13504
• Monoisotopic Mass: 121.07389322
• SMILES: NC(CO)(CO)CO
• Canonical SMILES: OCC(CO)(CO)N
• InChI: InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
• InChIKey: LENZDBCJOHFCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,3-bis[(^2H)hydroxy]-2-{[(^2H)hydroxy]methyl}propan-2-yl}(^2H₂)amine
• IUPAC Traditional name: {1,3-bis[(^2H)hydroxy]-2-{[(^2H)hydroxy]methyl}propan-2-yl}(^2H₂)amine
• Synonyms: TRIS-d5; Tris(hydroxy-d-methyl)amino-d2-methane

Database IDs

• CAS Number: 207802-44-6
• MDL Number: MFCD00074895
• PubChem SID: 24859824; 162229679
• PubChem CID: 16212086

CALCULATED PROPERTIES

• Acid pKa: 14.164156
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.6058097
• LogD (pH = 7.4): -4.264039
• Log P: -2.712229
• Molar Refractivity: 28.3555 cm^3
• Polarizability: 11.768741 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-171 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: (DOCH2)3CND2

DETAILS

Sigma Aldrich - 329940

Packaging
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.