5-(6-hydroxy-5-methylpyridin-3-yl)thiophene-2-carboxylic acid

• ChemBase ID: 113969
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: s1c(c2cc(c(nc2)O)C)ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1cnc(c(c1)C)O
• InChI: InChI=1S/C11H9NO3S/c1-6-4-7(5-12-10(6)13)8-2-3-9(16-8)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: DIIWPABHGARQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-hydroxy-5-methylpyridin-3-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(6-hydroxy-5-methylpyridin-3-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(6-Hydroxy-5-methylpyridin-3-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD05885514
• PubChem SID: 162098851
• PubChem CID: 2052648

CALCULATED PROPERTIES

• Acid pKa: 3.373844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6334165
• LogD (pH = 7.4): -0.6420484
• Log P: 2.5518973
• Molar Refractivity: 60.3031 cm^3
• Polarizability: 23.774403 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.285

Product Information

• Purity: 95+%