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

• ChemBase ID: 234781
• Molecular Formular: C12H8BrNO2S
• Molecular Mass: 310.16642
• Monoisotopic Mass: 308.9459115
• SMILES: c1(c(C(=O)O)cccn1)Sc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Sc1ncccc1C(=O)O
• InChI: InChI=1S/C12H8BrNO2S/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
• InChIKey: VEGJCWLQSIOCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955-52-2
• MDL Number: MFCD06340088
• PubChem SID: 164290691
• PubChem CID: 2125330

CALCULATED PROPERTIES

• Acid pKa: 3.6540766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1108649
• LogD (pH = 7.4): 0.6374771
• Log P: 3.965116
• Molar Refractivity: 71.7777 cm^3
• Polarizability: 27.223206 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 3.894

Product Information

• Purity: 95%