2-[(5-bromopyridin-2-yl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 262781
• Molecular Formular: C11H7BrN2O2S
• Molecular Mass: 311.15448
• Monoisotopic Mass: 309.94116047
• SMILES: c1(c(C(=O)O)cccn1)Sc1ncc(Br)cc1
• Canonical SMILES: Brc1ccc(nc1)Sc1ncccc1C(=O)O
• InChI: InChI=1S/C11H7BrN2O2S/c12-7-3-4-9(14-6-7)17-10-8(11(15)16)2-1-5-13-10/h1-6H,(H,15,16)
• InChIKey: ANJURJMSRSVSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromopyridin-2-yl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(5-bromopyridin-2-yl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(5-bromopyridin-2-yl)sulfanyl]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09940986
• PubChem SID: 164318691
• PubChem CID: 24701875

CALCULATED PROPERTIES

• Acid pKa: 3.6404936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4805088
• LogD (pH = 7.4): 0.011496211
• Log P: 3.341901
• Molar Refractivity: 69.9343 cm^3
• Polarizability: 26.415674 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.933

Product Information

• Purity: 95%