2-bromo-5-fluoropyridine-3,4-diamine

• ChemBase ID: 65709
• Molecular Formular: C5H5BrFN3
• Molecular Mass: 206.0157032
• Monoisotopic Mass: 204.9650874
• SMILES: c1(c(c(c(cn1)F)N)N)Br
• Canonical SMILES: Fc1cnc(c(c1N)N)Br
• InChI: InChI=1S/C5H5BrFN3/c6-5-4(9)3(8)2(7)1-10-5/h1H,9H2,(H2,8,10)
• InChIKey: KYOVVGJWLPAWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoropyridine-3,4-diamine
• IUPAC Traditional name: 2-bromo-5-fluoropyridine-3,4-diamine
• Synonyms: 2-Bromo-5-fluoropyridine-3,4-diamine

Database IDs

• CAS Number: 1227958-29-3
• MDL Number: MFCD19443191
• PubChem SID: 162031448
• PubChem CID: 57345869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21244605
• LogD (pH = 7.4): 0.21466963
• Log P: 0.21469806
• Molar Refractivity: 41.9833 cm^3
• Polarizability: 14.592764 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%