5-bromo-3-fluoropyridin-2-amine

• ChemBase ID: 68255
• Molecular Formular: C5H4BrFN2
• Molecular Mass: 191.0010632
• Monoisotopic Mass: 189.95418836
• SMILES: c1(c(cc(cn1)Br)F)N
• Canonical SMILES: Brc1cnc(c(c1)F)N
• InChI: InChI=1S/C5H4BrFN2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)
• InChIKey: QLXASFJHUCKEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-fluoropyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-fluoropyridin-2-amine
• Synonyms: 5-Bromo-3-fluoropyridin-2-amine

Database IDs

• CAS Number: 748812-37-5
• MDL Number: MFCD11848483
• PubChem SID: 162033987
• PubChem CID: 50851130

CALCULATED PROPERTIES

• Acid pKa: 18.470306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4319527
• LogD (pH = 7.4): 1.4325519
• Log P: 1.4325595
• Molar Refractivity: 36.7542 cm^3
• Polarizability: 13.365648 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.41

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%