4-methoxyquinoline-2-carboxylic acid

• ChemBase ID: 119842
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1c(cc(c2c1cccc2)OC)C(=O)O
• Canonical SMILES: COc1cc(nc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14)
• InChIKey: AVBKMSSLAIKOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyquinoline-2-carboxylic acid
• IUPAC Traditional name: 4-methoxyquinoline-2-carboxylic acid
• Synonyms: 4-methoxyquinoline-2-carboxylic acid; 4-Methoxy-2-quinolinecarboxylic acid; 4-Methoxyquinoline-2-carboxylic acid; 4-甲氧基-2-喹啉羧酸

Database IDs

• CAS Number: 15733-83-2
• MDL Number: MFCD00012336
• PubChem SID: 162108007; 24858404
• PubChem CID: 594596

CALCULATED PROPERTIES

• Acid pKa: 0.99132663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.841405E-4
• LogD (pH = 7.4): -0.9139461
• Log P: 0.05286945
• Molar Refractivity: 53.3267 cm^3
• Polarizability: 21.79031 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-197°C; 197 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Grin2a(24409)

Product Information

• Purity: 95%; 97+%
• Empirical Formula (Hill Notation): C11H9NO3

DETAILS

Sigma Aldrich - 305081

Packaging
5 g in poly bottle