5-bromo-2-sulfanylidene-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 276225
• Molecular Formular: C6H4BrNO2S
• Molecular Mass: 234.07046
• Monoisotopic Mass: 232.91461137
• SMILES: c1(c(=S)[nH]cc(c1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc(Br)c[nH]c1=S
• InChI: InChI=1S/C6H4BrNO2S/c7-3-1-4(6(9)10)5(11)8-2-3/h1-2H,(H,8,11)(H,9,10)
• InChIKey: DDZWSUQIIGXVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-sulfanylidene-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-sulfanylidene-1H-pyridine-3-carboxylic acid
• Synonyms: 5-bromo-2-sulfanylidene-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16159777
• PubChem SID: 164332135
• PubChem CID: 53621260

CALCULATED PROPERTIES

• Acid pKa: 3.3462157
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9716373
• LogD (pH = 7.4): -2.2489767
• Log P: 1.167279
• Molar Refractivity: 49.6447 cm^3
• Polarizability: 18.524532 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.572

Product Information

• Purity: 95%