5-chloro-3-fluoro-N-methylpyridin-2-amine

• ChemBase ID: 96965
• Molecular Formular: C6H6ClFN2
• Molecular Mass: 160.5766432
• Monoisotopic Mass: 160.0203541
• SMILES: n1c(c(cc(c1)Cl)F)NC
• Canonical SMILES: CNc1ncc(cc1F)Cl
• InChI: InChI=1S/C6H6ClFN2/c1-9-6-5(8)2-4(7)3-10-6/h2-3H,1H3,(H,9,10)
• InChIKey: UIKWYOPZQKVGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-fluoro-N-methylpyridin-2-amine
• IUPAC Traditional name: 5-chloro-3-fluoro-N-methylpyridin-2-amine
• Synonyms: 5-Chloro-3-fluoro-N-methylpyridin-2-amine; 5-Chloro-3-fluoro-N-methylpyridin-2-amine; 5-Chloro-3-fluoro-2-(methylamino)pyridine

Database IDs

• CAS Number: 220714-72-7
• PubChem SID: 162104942
• PubChem CID: 10773268

CALCULATED PROPERTIES

• Acid pKa: 18.55344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5692929
• LogD (pH = 7.4): 1.5695523
• Log P: 1.5695556
• Molar Refractivity: 39.4296 cm^3
• Polarizability: 14.066045 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%