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

• ChemBase ID: 65328
• Molecular Formular: C5H5BrClN3
• Molecular Mass: 222.4703
• Monoisotopic Mass: 220.93553686
• SMILES: c1(cnc(c(c1N)N)Cl)Br
• Canonical SMILES: Brc1cnc(c(c1N)N)Cl
• InChI: InChI=1S/C5H5BrClN3/c6-2-1-10-5(7)4(9)3(2)8/h1H,9H2,(H2,8,10)
• InChIKey: IFEZDSVRWYQAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridine-3,4-diamine
• IUPAC Traditional name: 5-bromo-2-chloropyridine-3,4-diamine
• Synonyms: 5-Bromo-2-chloro-3,4-pyridinediamine

Database IDs

• CAS Number: 163452-78-6
• MDL Number: MFCD02266941
• PubChem SID: 162031067
• PubChem CID: 18383151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68497926
• LogD (pH = 7.4): 0.69062346
• Log P: 0.69069594
• Molar Refractivity: 46.7908 cm^3
• Polarizability: 16.69888 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: 96%