2-[(13C)methylamino]ethan-1-ol

• ChemBase ID: 136349
• Molecular Formular: C3H9NO
• Molecular Mass: 76.10231484
• Monoisotopic Mass: 76.07176875
• SMILES: [13CH3]NCCO
• Canonical SMILES: [13CH3]NCCO
• InChI: InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3/i1+1
• InChIKey: OPKOKAMJFNKNAS-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^1^3C)methylamino]ethan-1-ol
• IUPAC Traditional name: 2-[(^1^3C)methylamino]ethanol
• Synonyms: 2-(Methyl-13C, d3-amino)ethanol; N-Methyl-13C,d3-ethanolamine

Database IDs

• MDL Number: MFCD19704767
• PubChem SID: 162230619
• PubChem CID: 71309756

CALCULATED PROPERTIES

• Acid pKa: 15.602797
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0895915
• LogD (pH = 7.4): -3.2372544
• Log P: -0.88298047
• Molar Refractivity: 20.9857 cm^3
• Polarizability: 8.402709 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.984 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 1
• Risk Statements: 21/22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 79.05 by atom % calculation
• Linear Formula: 13CD3NHCH2CH2OH

DETAILS

Sigma Aldrich - 732001

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.