2-[(2-hydroxyethyl)(methyl)amino]ethan-1-ol

• ChemBase ID: 136177
• Molecular Formular: C5H13NO2
• Molecular Mass: 120.1556289
• Monoisotopic Mass: 120.09166355
• SMILES: C[15N](CCO)CCO
• Canonical SMILES: OCC[15N](CCO)C
• InChI: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3/i6+1
• InChIKey: CRVGTESFCCXCTH-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: N-methyldiethanolamine
• Synonyms: N-Methyldiethanolamine-15N; N-甲基二乙醇胺-15N

Database IDs

• MDL Number: MFCD08702823
• PubChem SID: 162230448
• PubChem CID: 71309645

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
• Mass Shift: M+1

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 120.14 by atom % calculation
• Linear Formula: (HOCH2CH2)215NCH3

DETAILS

Sigma Aldrich - 600121

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.