(1R)-1-(3-fluoropyridin-2-yl)(2,2,2-2H3)ethan-1-amine hydrochloride

• ChemBase ID: 169251
• Molecular Formular: C7H10ClFN2
• Molecular Mass: 176.6191032
• Monoisotopic Mass: 176.05165423
• SMILES: c1cc(c(nc1)[C@H](N)C)F.Cl
• Canonical SMILES: C[C@H](c1ncccc1F)N.Cl
• InChI: InChI=1S/C7H9FN2.ClH/c1-5(9)7-6(8)3-2-4-10-7;/h2-5H,9H2,1H3;1H/t5-;/m1./s1
• InChIKey: MPEHHZCSUKROFX-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(3-fluoropyridin-2-yl)(2,2,2-^2H₃)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1R)-1-(3-fluoropyridin-2-yl)(2,2,2-^2H₃)ethanamine hydrochloride
• Synonyms: (αR)-3-Fluoro-α-(methyl-d3)-2-pyridinemethanamine Hydrochloride; (1R)-1-(3-Fluororopyridin-2-yl)ethanamine-d3 Hydrochloride; (R)-1-(3-Fluororopyridin-2-yl)ethylamine-d3 Hydrochloride

Database IDs

• PubChem SID: 162263383
• PubChem CID: 71316872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9561313
• LogD (pH = 7.4): -0.31663245
• Log P: 0.67427987
• Molar Refractivity: 36.5626 cm^3
• Polarizability: 14.299653 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595862

Labelled chiral fluoro-pyridine derivative used in the preparation of dihydropyrrolopyrimidinone derivatives for use as MARK inhibitors.