5-bromo-3-(pyrrolidine-1-sulfonyl)pyridin-2-amine

• ChemBase ID: 273605
• Molecular Formular: C9H12BrN3O2S
• Molecular Mass: 306.17948
• Monoisotopic Mass: 304.98335964
• SMILES: S(=O)(=O)(c1c(ncc(c1)Br)N)N1CCCC1
• Canonical SMILES: Nc1ncc(cc1S(=O)(=O)N1CCCC1)Br
• InChI: InChI=1S/C9H12BrN3O2S/c10-7-5-8(9(11)12-6-7)16(14,15)13-3-1-2-4-13/h5-6H,1-4H2,(H2,11,12)
• InChIKey: REGMSELTKFOMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(pyrrolidine-1-sulfonyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-(pyrrolidine-1-sulfonyl)pyridin-2-amine
• Synonyms: 5-bromo-3-(pyrrolidine-1-sulfonyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD14841643
• PubChem SID: 164329515
• PubChem CID: 22515864

CALCULATED PROPERTIES

• Acid pKa: 17.288166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74901354
• LogD (pH = 7.4): 0.7490376
• Log P: 0.749038
• Molar Refractivity: 66.0301 cm^3
• Polarizability: 25.483328 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%