methyl 4-hydroxy-8-methylquinoline-2-carboxylate

• ChemBase ID: 291502
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: O=C(c1nc2c(C)cccc2c(O)c1)OC
• Canonical SMILES: COC(=O)c1cc(O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C12H11NO3/c1-7-4-3-5-8-10(14)6-9(12(15)16-2)13-11(7)8/h3-6H,1-2H3,(H,13,14)
• InChIKey: LXGWTGWGUFVSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-8-methylquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-8-methylquinoline-2-carboxylate
• Synonyms: Methyl 4-hydroxy-8-methylquinoline-2-carboxylate

Database IDs

• CAS Number: 849022-03-3
• MDL Number: MFCD12756432
• PubChem SID: 180677033
• PubChem CID: 22017361

CALCULATED PROPERTIES

• Acid pKa: 10.161704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5300405
• LogD (pH = 7.4): 2.5293462
• Log P: 2.530084
• Molar Refractivity: 58.6547 cm^3
• Polarizability: 23.73739 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%