methyl 2-hydroxy-4-(propan-2-yl)quinoline-3-carboxylate

• ChemBase ID: 800320
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1cc2c(cc1)c(c(c(n2)O)C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)c1c(O)nc2c(c1C(C)C)cccc2
• InChI: InChI=1S/C14H15NO3/c1-8(2)11-9-6-4-5-7-10(9)15-13(16)12(11)14(17)18-3/h4-8H,1-3H3,(H,15,16)
• InChIKey: YDAHFRNLBTZUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-4-(propan-2-yl)quinoline-3-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-4-isopropylquinoline-3-carboxylate
• Synonyms: 2-Hydroxy-4-isopropyl-quinoline-3-carboxylic acid methyl ester

Database IDs

• CAS Number: 672310-22-4

CALCULATED PROPERTIES

• Acid pKa: 11.813015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3202524
• LogD (pH = 7.4): 4.320262
• Log P: 4.3202786
• Molar Refractivity: 68.4898 cm^3
• Polarizability: 27.41842 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%