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

• ChemBase ID: 51332
• Molecular Formular: C11H9BrN2O2S
• Molecular Mass: 313.17036
• Monoisotopic Mass: 311.95681054
• SMILES: S(=O)(=O)(c1ncc(N)cc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)c1ccc(cn1)N
• InChI: InChI=1S/C11H9BrN2O2S/c12-8-1-4-10(5-2-8)17(15,16)11-6-3-9(13)7-14-11/h1-7H,13H2
• InChIKey: ZNCIGKTVKRIHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140339
• PubChem SID: 162056095
• PubChem CID: 50853250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2446923
• LogD (pH = 7.4): 2.2446923
• Log P: 2.2446923
• Molar Refractivity: 70.07 cm^3
• Polarizability: 27.469383 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 218-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%