ethyl 2-(3-bromopyridin-2-yl)acetate

• ChemBase ID: 180343
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(Cc1c(cccn1)Br)OCC
• Canonical SMILES: CCOC(=O)Cc1ncccc1Br
• InChI: InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-8-7(10)4-3-5-11-8/h3-5H,2,6H2,1H3
• InChIKey: QRYDVMPGEGDIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-bromopyridin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-bromopyridin-2-yl)acetate
• Synonyms: Ethyl 2-(3-bromopyridin-2-yl)acetate

Database IDs

• CAS Number: 197376-41-3
• PubChem SID: 164236253
• PubChem CID: 15326668

CALCULATED PROPERTIES

• Acid pKa: 19.928875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.050051
• LogD (pH = 7.4): 2.0506194
• Log P: 2.0506268
• Molar Refractivity: 51.9772 cm^3
• Polarizability: 20.454924 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true