propan-2-yl 2-hydroxyquinoline-4-carboxylate

• ChemBase ID: 188864
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: C(=O)(c1c2c(nc(c1)O)cccc2)OC(C)C
• Canonical SMILES: CC(OC(=O)c1cc(O)nc2c1cccc2)C
• InChI: InChI=1S/C13H13NO3/c1-8(2)17-13(16)10-7-12(15)14-11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,14,15)
• InChIKey: PLLXXQKZCCYCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-hydroxyquinoline-4-carboxylate
• IUPAC Traditional name: isopropyl 2-hydroxyquinoline-4-carboxylate

Database IDs

• PubChem SID: 164244774
• PubChem CID: 649586

CALCULATED PROPERTIES

• Acid pKa: 11.151927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1986492
• LogD (pH = 7.4): 3.1985767
• Log P: 3.1986525
• Molar Refractivity: 63.4664 cm^3
• Polarizability: 25.656982 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds