6-[(3-bromophenyl)sulfanyl]pyridine-2-carboxylic acid

• ChemBase ID: 278990
• Molecular Formular: C12H8BrNO2S
• Molecular Mass: 310.16642
• Monoisotopic Mass: 308.9459115
• SMILES: n1c(Sc2cc(Br)ccc2)cccc1C(=O)O
• Canonical SMILES: Brc1cccc(c1)Sc1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H8BrNO2S/c13-8-3-1-4-9(7-8)17-11-6-2-5-10(14-11)12(15)16/h1-7H,(H,15,16)
• InChIKey: YBXNVLMOGCIQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-bromophenyl)sulfanyl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[(3-bromophenyl)sulfanyl]pyridine-2-carboxylic acid
• Synonyms: 6-[(3-bromophenyl)sulfanyl]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18024493
• PubChem SID: 164334900
• PubChem CID: 54595082

CALCULATED PROPERTIES

• Acid pKa: 3.7328887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.457763
• LogD (pH = 7.4): 1.0093653
• Log P: 4.3509665
• Molar Refractivity: 71.4057 cm^3
• Polarizability: 27.224945 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 4.594

Product Information

• Purity: 95%