2-{[(4-bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 257830
• Molecular Formular: C13H10BrNO2S
• Molecular Mass: 324.193
• Monoisotopic Mass: 322.96156157
• SMILES: c1(c(SCc2ccc(Br)cc2)nccc1)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C13H10BrNO2S/c14-10-5-3-9(4-6-10)8-18-12-11(13(16)17)2-1-7-15-12/h1-7H,8H2,(H,16,17)
• InChIKey: CXLHGQGBIGZCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(4-bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-[(4-bromobenzyl)thio]nicotinic acid

Database IDs

• MDL Number: MFCD09813157
• PubChem SID: 164313740
• PubChem CID: 20117770

CALCULATED PROPERTIES

• Acid pKa: 3.6972392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1814396
• LogD (pH = 7.4): 0.70186
• Log P: 3.8774705
• Molar Refractivity: 76.5143 cm^3
• Polarizability: 29.055214 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 3.669

Product Information

• Purity: 95%