2-[(2H3)methyl(pyridin-2-yl)amino]ethan-1-ol

• ChemBase ID: 174237
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1cccnc1N(CCO)C
• Canonical SMILES: OCCN(c1ccccn1)C
• InChI: InChI=1S/C8H12N2O/c1-10(6-7-11)8-4-2-3-5-9-8/h2-5,11H,6-7H2,1H3
• InChIKey: MWGKOPUDDQZERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₃)methyl(pyridin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(^2H₃)methyl(pyridin-2-yl)amino]ethanol
• Synonyms: 2-[N-(Methyl-d3)-N-(2-pyridyl)amino]ethanol; 2-((Methyl-d3)-2-pyridinylamino)ethanol

Database IDs

• PubChem SID: 164230147
• PubChem CID: 46782307

CALCULATED PROPERTIES

• Acid pKa: 15.577179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.124769434
• LogD (pH = 7.4): 0.722414
• Log P: 0.76797277
• Molar Refractivity: 44.9355 cm^3
• Polarizability: 16.711767 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - M326057

An intermediate for the synthesis of labelled thiazolidinedione anti-diabetic drugs

REFERENCES

• Cantello, B., et al.: Bioorg. Med. Chem. Lett., 4, 1181 (1994)