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

• ChemBase ID: 101607
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(c(nc2c1cccc2)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(O)c(C)nc2c1cccc2
• InChI: InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15)
• InChIKey: RVGATDHHYVSTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-2-methylquinoline-4-carboxylic acid
• Synonyms: 3-hydroxy-2-methylquinoline-4-carboxylic acid; 3-Hydroxy-2-methyl-4-quinolinecarboxylic acid; 2-甲基-3-羟基喹啉-4-羧酸

Database IDs

• CAS Number: 117-57-7
• EC Number: 204-198-1
• MDL Number: MFCD00044850
• PubChem SID: 24851042; 162088845
• PubChem CID: 67024

CALCULATED PROPERTIES

• Acid pKa: 2.420728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09732973
• LogD (pH = 7.4): -1.1557482
• Log P: 1.7058494
• Molar Refractivity: 53.8079 cm^3
• Polarizability: 21.639599 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H9NO3

DETAILS

Sigma Aldrich - 183245

Packaging
5 g in glass bottle