2-bromo-6-methanesulfonylpyridin-3-amine

• ChemBase ID: 61738
• Molecular Formular: C6H7BrN2O2S
• Molecular Mass: 251.10098
• Monoisotopic Mass: 249.94116047
• SMILES: S(=O)(=O)(c1nc(c(cc1)N)Br)C
• Canonical SMILES: Nc1ccc(nc1Br)S(=O)(=O)C
• InChI: InChI=1S/C6H7BrN2O2S/c1-12(10,11)5-3-2-4(8)6(7)9-5/h2-3H,8H2,1H3
• InChIKey: UFWKPDJZNWPTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methanesulfonylpyridin-3-amine
• IUPAC Traditional name: 2-bromo-6-methanesulfonylpyridin-3-amine
• Synonyms: 2-Bromo-6-methanesulfonylpyridin-3-amine

Database IDs

• MDL Number: MFCD20444431
• PubChem SID: 162027479
• PubChem CID: 56773886

CALCULATED PROPERTIES

• Acid pKa: 19.459826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33568814
• LogD (pH = 7.4): 0.33568814
• Log P: 0.33568814
• Molar Refractivity: 51.3836 cm^3
• Polarizability: 19.659266 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%