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

• ChemBase ID: 148300
• Molecular Formular: C4H11NO3
• Molecular Mass: 121.13504
• Monoisotopic Mass: 121.07389322
• SMILES: C(C(CO)(CO)N)O
• 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](^2H₂)methyl}(^2H₄)propan-2-yl}(^2H₂)amine
• IUPAC Traditional name: {1,3-bis[(^2H)hydroxy]-2-{[(^2H)hydroxy](^2H₂)methyl}(^2H₄)propan-2-yl}(^2H₂)amine
• Synonyms: Tris(hydroxymethyl-d3)amino-d2-methane solution; Tris-d11 solution; TRIS-d11; Tris(hydroxymethyl-d3)amino-d2-methane; 三(羟甲基-d3)氨基-d2-甲烷 溶液; Tris-d11 溶液; 三(羟甲基-d3)氨基-d2-甲烷

Database IDs

• CAS Number: 202656-13-1
• MDL Number: MFCD00145480
• PubChem SID: 24871980; 24868452; 162242476
• PubChem CID: 16212934

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: 162-165 °C(lit.)
• Boiling Point: 219-220 °C/10 mmHg(lit.)
• Density: 1.137 g/mL at 25 °C
• Refractive Index: n20/D 1.346
• Mass Shift: M+11

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Concentration: 1 M in D2O
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 131.98 by atom % calculation
• Linear Formula: (DOCD2)3CND2

DETAILS

Sigma Aldrich - 449105

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 486248

Packaging
10 mL in glass bottle