methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 54602
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: c1(cnc(c(c1)C(=O)OC)N)C(F)(F)F
• Canonical SMILES: COC(=O)c1cc(cnc1N)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c1-15-7(14)5-2-4(8(9,10)11)3-13-6(5)12/h2-3H,1H3,(H2,12,13)
• InChIKey: OJQOTGQGUUMFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Methyl 2-amino-5-(trifluoromethyl)nicotinate; Methyl 2-amino-5-(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 1227048-89-6
• MDL Number: MFCD16611586
• PubChem SID: 162059365
• PubChem CID: 50989115

CALCULATED PROPERTIES

• Acid pKa: 18.678196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0395505
• LogD (pH = 7.4): 2.0522656
• Log P: 2.0524304
• Molar Refractivity: 46.914 cm^3
• Polarizability: 16.44453 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H7F3N2O2

DETAILS

Sigma Aldrich - ADE000214

Other Notes
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