2-hydroxy-3-methylquinoline-4-carboxylic acid

• ChemBase ID: 30307
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1c(c(c(c2c1cccc2)C(=O)O)C)O
• Canonical SMILES: OC(=O)c1c(C)c(O)nc2c1cccc2
• InChI: InChI=1S/C11H9NO3/c1-6-9(11(14)15)7-4-2-3-5-8(7)12-10(6)13/h2-5H,1H3,(H,12,13)(H,14,15)
• InChIKey: WPRPBCUZWXWVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-3-methylquinoline-4-carboxylic acid
• Synonyms: 2-HYDROXY-3-METHYL-4-QUINOLINECARBOXYLIC ACID; 2-Hydroxy-3-methyl-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 6625/8/7
• MDL Number: MFCD02068102
• PubChem SID: 160993614
• PubChem CID: 243736

CALCULATED PROPERTIES

• Acid pKa: 3.3552794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46197057
• LogD (pH = 7.4): -0.82114494
• Log P: 2.592797
• Molar Refractivity: 54.5711 cm^3
• Polarizability: 21.641148 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%