2-[(5-bromopyridin-2-yl)sulfanyl]benzoic acid

• ChemBase ID: 260038
• Molecular Formular: C12H8BrNO2S
• Molecular Mass: 310.16642
• Monoisotopic Mass: 308.9459115
• SMILES: c1(c(Sc2ncc(Br)cc2)cccc1)C(=O)O
• Canonical SMILES: Brc1ccc(nc1)Sc1ccccc1C(=O)O
• InChI: InChI=1S/C12H8BrNO2S/c13-8-5-6-11(14-7-8)17-10-4-2-1-3-9(10)12(15)16/h1-7H,(H,15,16)
• InChIKey: FWHYZNJVVSEWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromopyridin-2-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(5-bromopyridin-2-yl)sulfanyl]benzoic acid
• Synonyms: 2-[(5-bromopyridin-2-yl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD09933600
• PubChem SID: 164315948
• PubChem CID: 24695050

CALCULATED PROPERTIES

• Acid pKa: 3.2631767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7448888
• LogD (pH = 7.4): 0.5309563
• Log P: 3.965116
• Molar Refractivity: 71.7777 cm^3
• Polarizability: 27.226187 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 3.559

Product Information

• Purity: 95%