({[2-hydroxy(2,2-2H2)ethyl](methyl)amino}methyl)(2H2)methanol

• ChemBase ID: 136300
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: C(CN(C)CCO)O
• Canonical SMILES: OCCN(CCO)C
• InChI: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3
• InChIKey: CRVGTESFCCXCTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[2-hydroxy(2,2-^2H₂)ethyl](methyl)amino}methyl)(^2H₂)methanol
• IUPAC Traditional name: ({[2-hydroxy(2,2-^2H₂)ethyl](methyl)amino}methyl)(^2H₂)methanol
• Synonyms: 2,2′-Methyliminodiethanol-1,1,1′,1′-d4; MDEA-1,1,1′,1′-d4; N-Methyldiethanol-1,1,1′,1′-d4 amine

Database IDs

• MDL Number: MFCD18632585
• PubChem SID: 162230570
• PubChem CID: 71309716

CALCULATED PROPERTIES

• Acid pKa: 15.292618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.211487
• LogD (pH = 7.4): -2.5045085
• Log P: -1.1900345
• Molar Refractivity: 32.5727 cm^3
• Polarizability: 12.719586 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 246-248 °C(lit.)
• Density: 1.072 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 24
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 123.11 by atom % calculation
• Linear Formula: CH3N(CH2CD2OH)2

DETAILS

Sigma Aldrich - 733113

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.