ethyl quinoline-3-carboxylate

• ChemBase ID: 151120
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: CCOC(=O)c1cc2ccccc2nc1
• Canonical SMILES: CCOC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C12H11NO2/c1-2-15-12(14)10-7-9-5-3-4-6-11(9)13-8-10/h3-8H,2H2,1H3
• InChIKey: OTTDACPMYLDVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl quinoline-3-carboxylate
• IUPAC Traditional name: ethyl quinoline-3-carboxylate
• Synonyms: Quinoline-3-carboxylic acid ethyl ester; Ethyl 3-quinolinecarboxylate; 喹啉-3-羧酸乙酯; 3-喹啉羧酸乙酯

Database IDs

• CAS Number: 50741-46-3
• MDL Number: MFCD00957421
• PubChem SID: 24879131; 162245278
• PubChem CID: 282842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.490545
• LogD (pH = 7.4): 2.4911773
• Log P: 2.4911854
• Molar Refractivity: 56.7532 cm^3
• Polarizability: 23.223515 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67 °C(lit.)
• Boiling Point: 120 °C/0.4 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Empirical Formula (Hill Notation): C12H11NO2

DETAILS

Sigma Aldrich - 550612

Packaging
25 g in glass bottle