methyl 2-amino-3-chloro-5-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 43831
• Molecular Formular: C8H6ClF3N2O2
• Molecular Mass: 254.5936496
• Monoisotopic Mass: 254.00698978
• SMILES: c1(c(C(F)(F)F)cnc(c1Cl)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)c(N)ncc1C(F)(F)F
• InChI: InChI=1S/C8H6ClF3N2O2/c1-16-7(15)4-3(8(10,11)12)2-14-6(13)5(4)9/h2H,1H3,(H2,13,14)
• InChIKey: PCKXDAIYMLBLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-chloro-5-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-3-chloro-5-(trifluoromethyl)pyridine-4-carboxylate
• Synonyms: methyl 2-amino-3-chloro-5-(trifluoromethyl)isonicotinate; Methyl 2-amino-3-chloro-5-(trifluoromethyl)-isonicotinate

Database IDs

• MDL Number: MFCD12498715
• PubChem SID: 162048594
• PubChem CID: 45588306

CALCULATED PROPERTIES

• Acid pKa: 19.10715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0059228
• LogD (pH = 7.4): 2.006468
• Log P: 2.006475
• Molar Refractivity: 51.7188 cm^3
• Polarizability: 18.491156 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 132 °C; 131-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%