3-amino-1-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-2-one hydrochloride

• ChemBase ID: 262505
• Molecular Formular: C7H8ClF3N2O
• Molecular Mass: 228.5994296
• Monoisotopic Mass: 228.02772523
• SMILES: n1(c(C(F)(F)F)ccc(c1=O)N)C.Cl
• Canonical SMILES: Nc1ccc(n(c1=O)C)C(F)(F)F.Cl
• InChI: InChI=1S/C7H7F3N2O.ClH/c1-12-5(7(8,9)10)3-2-4(11)6(12)13;/h2-3H,11H2,1H3;1H
• InChIKey: JLGVGPOBQFFQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-2-one hydrochloride
• IUPAC Traditional name: 3-amino-1-methyl-6-(trifluoromethyl)pyridin-2-one hydrochloride
• Synonyms: 3-amino-1-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-2-one hydrochloride

Database IDs

• MDL Number: MFCD12913183
• PubChem SID: 164318415
• PubChem CID: 45792097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15688786
• LogD (pH = 7.4): 0.15689363
• Log P: 0.1568937
• Molar Refractivity: 43.0875 cm^3
• Polarizability: 14.325054 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.306

Product Information

• Purity: 95%