2-[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 259015
• Molecular Formular: C14H11N3O3S
• Molecular Mass: 301.32044
• Monoisotopic Mass: 301.05211223
• SMILES: c1(nc2c([nH]1)cc(cc2)OC)Sc1c(C(=O)O)cccn1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)Sc1ncccc1C(=O)O
• InChI: InChI=1S/C14H11N3O3S/c1-20-8-4-5-10-11(7-8)17-14(16-10)21-12-9(13(18)19)3-2-6-15-12/h2-7H,1H3,(H,16,17)(H,18,19)
• InChIKey: QOJAYEUBVMLYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(5-methoxy-3H-1,3-benzodiazol-2-yl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09755742
• PubChem SID: 164314925
• PubChem CID: 15943007

CALCULATED PROPERTIES

• Acid pKa: 3.4632802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.151635
• LogD (pH = 7.4): -0.31571972
• Log P: 2.1998243
• Molar Refractivity: 79.0019 cm^3
• Polarizability: 31.256002 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.209

Product Information

• Purity: 95%