ethyl 2-(7-bromoquinolin-2-yl)acetate

• ChemBase ID: 814345
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: O(C(=O)Cc1ccc2c(cc(cc2)Br)n1)CC
• Canonical SMILES: CCOC(=O)Cc1ccc2c(n1)cc(cc2)Br
• InChI: InChI=1S/C13H12BrNO2/c1-2-17-13(16)8-11-6-4-9-3-5-10(14)7-12(9)15-11/h3-7H,2,8H2,1H3
• InChIKey: KVCQVFQGJDUBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(7-bromoquinolin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(7-bromoquinolin-2-yl)acetate
• Synonyms: ethyl 2-(7-bromoquinolin-2-yl)acetate

Database IDs

• CAS Number: 1196151-60-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4248543
• LogD (pH = 7.4): 3.4259398
• Log P: 3.4259536
• Molar Refractivity: 68.0554 cm^3
• Polarizability: 27.779856 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%