2-amino-5-bromopyridine-3-sulfonyl chloride

• ChemBase ID: 275538
• Molecular Formular: C5H4BrClN2O2S
• Molecular Mass: 271.51946
• Monoisotopic Mass: 269.88653806
• SMILES: S(=O)(=O)(c1c(ncc(c1)Br)N)Cl
• Canonical SMILES: Brc1cnc(c(c1)S(=O)(=O)Cl)N
• InChI: InChI=1S/C5H4BrClN2O2S/c6-3-1-4(12(7,10)11)5(8)9-2-3/h1-2H,(H2,8,9)
• InChIKey: DMQJKPQOXFIXFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromopyridine-3-sulfonyl chloride
• IUPAC Traditional name: 2-amino-5-bromopyridine-3-sulfonyl chloride
• Synonyms: 2-amino-5-bromopyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD16619350
• PubChem SID: 164331448
• PubChem CID: 53302026

CALCULATED PROPERTIES

• Acid pKa: 16.899233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2361549
• LogD (pH = 7.4): 1.2361605
• Log P: 1.2361606
• Molar Refractivity: 50.732 cm^3
• Polarizability: 19.827393 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.668

Product Information

• Purity: 95%