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

• ChemBase ID: 289391
• Molecular Formular: C5H5BrClN3
• Molecular Mass: 222.4703
• Monoisotopic Mass: 220.93553686
• SMILES: Nc1ncc(Br)c(Cl)c1N
• Canonical SMILES: Brc1cnc(c(c1Cl)N)N
• InChI: InChI=1S/C5H5BrClN3/c6-2-1-10-5(9)4(8)3(2)7/h1H,8H2,(H2,9,10)
• InChIKey: IWPLIMBNUFTLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1131604-99-3
• PubChem SID: 180674922
• PubChem CID: 46835214

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0389925
• LogD (pH = 7.4): 1.0646386
• Log P: 1.0649763
• Molar Refractivity: 46.043 cm^3
• Polarizability: 16.661936 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%