ethyl 2-(quinolin-2-yl)acetate

• ChemBase ID: 70416
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: C(=O)(Cc1nc2c(cc1)cccc2)OCC
• Canonical SMILES: CCOC(=O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C13H13NO2/c1-2-16-13(15)9-11-8-7-10-5-3-4-6-12(10)14-11/h3-8H,2,9H2,1H3
• InChIKey: OQQYMAOGIWMABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(quinolin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(quinolin-2-yl)acetate
• Synonyms: Ethyl 2-(quinolin-2-yl)acetate

Database IDs

• CAS Number: 5100-57-2
• MDL Number: MFCD03002579
• PubChem SID: 162036135
• PubChem CID: 12481727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6505888
• LogD (pH = 7.4): 2.6571171
• Log P: 2.657201
• Molar Refractivity: 60.4326 cm^3
• Polarizability: 25.090126 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%