ethyl 4-hydroxyquinoline-2-carboxylate

• ChemBase ID: 34431
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1c2ccccc2c(cc1C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)10-7-11(14)8-5-3-4-6-9(8)13-10/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: UACLREXZGKWWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxyquinoline-2-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxyquinoline-2-carboxylate
• Synonyms: Ethyl 4-hydroxyquinoline-2-carboxylate; Kynurenic acid ethyl ester; Ethyl 4-hydroxy-2-quinolinecarboxylate; 4-羟基-2-喹啉羧酸乙酯

Database IDs

• CAS Number: 24782-43-2
• MDL Number: MFCD01863732
• PubChem SID: 160997738; 24873826
• PubChem CID: 282844

CALCULATED PROPERTIES

• Acid pKa: 9.873223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.373418
• LogD (pH = 7.4): 2.3720398
• Log P: 2.3734703
• Molar Refractivity: 58.3621 cm^3
• Polarizability: 23.814817 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-218 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 96%
• Empirical Formula (Hill Notation): C12H11NO3

DETAILS

Sigma Aldrich - 515523

Packaging
1, 5 g in glass bottle