5-bromo-6-fluoropyridin-3-amine

• ChemBase ID: 100110
• Molecular Formular: C5H4BrFN2
• Molecular Mass: 191.0010632
• Monoisotopic Mass: 189.95418836
• SMILES: n1c(c(cc(c1)N)Br)F
• Canonical SMILES: Nc1cnc(c(c1)Br)F
• InChI: InChI=1S/C5H4BrFN2/c6-4-1-3(8)2-9-5(4)7/h1-2H,8H2
• InChIKey: YNQHWPMLZHWUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-fluoropyridin-3-amine
• IUPAC Traditional name: 5-bromo-6-fluoropyridin-3-amine
• Synonyms: 5-Bromo-6-fluoropyridin-3-amine; 5-Amino-3-bromo-2-fluoropyridine

Database IDs

• CAS Number: 209328-99-4
• MDL Number: MFCD09835254
• PubChem SID: 162086419
• PubChem CID: 18379725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2320325
• LogD (pH = 7.4): 1.2320327
• Log P: 1.2320327
• Molar Refractivity: 37.4554 cm^3
• Polarizability: 13.371107 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic