ethyl 2-bromo-4-phenylpyridine-3-carboxylate

• ChemBase ID: 53893
• Molecular Formular: C14H12BrNO2
• Molecular Mass: 306.15458
• Monoisotopic Mass: 305.00514063
• SMILES: c1(c(nccc1c1ccccc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Br)nccc1c1ccccc1
• InChI: InChI=1S/C14H12BrNO2/c1-2-18-14(17)12-11(8-9-16-13(12)15)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: BDRRHIOEEONVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-4-phenylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-4-phenylpyridine-3-carboxylate
• Synonyms: 2-Bromo-4-phenyl-nicotinic acid ethyl ester

Database IDs

• MDL Number: MFCD18384843
• PubChem SID: 162058656
• PubChem CID: 56604582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7373562
• LogD (pH = 7.4): 3.7373583
• Log P: 3.7373583
• Molar Refractivity: 74.2762 cm^3
• Polarizability: 29.396032 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+%