2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 35114
• Molecular Formular: C15H13NO4S
• Molecular Mass: 303.33302
• Monoisotopic Mass: 303.0565289
• SMILES: c1(c(SCc2c(ccc(c2)C=O)OC)nccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1CSc1ncccc1C(=O)O)C=O
• InChI: InChI=1S/C15H13NO4S/c1-20-13-5-4-10(8-17)7-11(13)9-21-14-12(15(18)19)3-2-6-16-14/h2-8H,9H2,1H3,(H,18,19)
• InChIKey: BFVCQFSXFVYHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-[(5-Formyl-2-methoxybenzyl)thio]nicotinic acid

Database IDs

• MDL Number: MFCD02656438
• PubChem SID: 160998421
• PubChem CID: 3474318

CALCULATED PROPERTIES

• Acid pKa: 3.6971092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9674926
• LogD (pH = 7.4): -0.5120721
• Log P: 2.663686
• Molar Refractivity: 81.9387 cm^3
• Polarizability: 30.693848 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false