6-(4-bromobenzenesulfinyl)pyridin-3-amine

• ChemBase ID: 51331
• Molecular Formular: C11H9BrN2OS
• Molecular Mass: 297.17096
• Monoisotopic Mass: 295.96189592
• SMILES: S(=O)(c1ncc(N)cc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)c1ccc(cn1)N
• InChI: InChI=1S/C11H9BrN2OS/c12-8-1-4-10(5-2-8)16(15)11-6-3-9(13)7-14-11/h1-7H,13H2
• InChIKey: KZEOGMSMUZNQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-bromobenzenesulfinyl)pyridin-3-amine
• IUPAC Traditional name: 6-(4-bromobenzenesulfinyl)pyridin-3-amine
• Synonyms: 6-[(4-Bromophenyl)sulfinyl]-3-pyridinylamine

Database IDs

• MDL Number: MFCD16140338
• PubChem SID: 162056094
• PubChem CID: 50853252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1044075
• LogD (pH = 7.4): 2.1044643
• Log P: 2.104465
• Molar Refractivity: 70.5936 cm^3
• Polarizability: 26.701824 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%