methyl 4-hydroxy-2-sulfanylquinoline-3-carboxylate

• ChemBase ID: 235051
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: c1(c(nc2c(c1O)cccc2)S)C(=O)OC
• Canonical SMILES: COC(=O)c1c(S)nc2c(c1O)cccc2
• InChI: InChI=1S/C11H9NO3S/c1-15-11(14)8-9(13)6-4-2-3-5-7(6)12-10(8)16/h2-5H,1H3,(H2,12,13,16)
• InChIKey: AAJUDRCQRXQXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-sulfanylquinoline-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-sulfanylquinoline-3-carboxylate
• Synonyms: methyl 4-hydroxy-2-sulfanylquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD22056360
• PubChem SID: 164290961
• PubChem CID: 22424265

CALCULATED PROPERTIES

• Acid pKa: 7.036403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1563394
• LogD (pH = 7.4): 2.5859098
• Log P: 3.1684768
• Molar Refractivity: 62.3088 cm^3
• Polarizability: 25.03106 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.708

Product Information

• Purity: 95%