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

• ChemBase ID: 257726
• Molecular Formular: C13H10BrNO2S
• Molecular Mass: 324.193
• Monoisotopic Mass: 322.96156157
• SMILES: c1(c(SCc2cc(Br)ccc2)nccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C13H10BrNO2S/c14-10-4-1-3-9(7-10)8-18-12-11(13(16)17)5-2-6-15-12/h1-7H,8H2,(H,16,17)
• InChIKey: GQTAALPMHBKVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09732783
• PubChem SID: 164313636
• PubChem CID: 4249714

CALCULATED PROPERTIES

• Acid pKa: 3.6972382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1814394
• LogD (pH = 7.4): 0.70185995
• Log P: 3.8774714
• Molar Refractivity: 76.5143 cm^3
• Polarizability: 29.055239 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.669

Product Information

• Purity: 95%