4-hydroxy-8-methylquinoline-3-carboxylic acid

• ChemBase ID: 280077
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(c2c(nc1)c(ccc2)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cccc2C
• InChI: InChI=1S/C11H9NO3/c1-6-3-2-4-7-9(6)12-5-8(10(7)13)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: UJIRBIMPTSELQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-8-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-8-methylquinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-8-methylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 35966-17-7
• MDL Number: MFCD01909986; MFCD01829352
• PubChem SID: 180665608
• PubChem CID: 304609

CALCULATED PROPERTIES

• Acid pKa: 3.6882527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64721274
• LogD (pH = 7.4): -0.72923374
• Log P: 2.6483395
• Molar Refractivity: 54.2576 cm^3
• Polarizability: 21.637646 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 3.651

Product Information

• Purity: 95%; 98%