2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 799489
• Molecular Formular: C14H9BrClNO2
• Molecular Mass: 338.58376
• Monoisotopic Mass: 336.95051821
• SMILES: OC(=O)c1cc(cnc1/C=C/c1ccc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(cc1)/C=C/c1ncc(cc1C(=O)O)Cl
• InChI: InChI=1S/C14H9BrClNO2/c15-10-4-1-9(2-5-10)3-6-13-12(14(18)19)7-11(16)8-17-13/h1-8H,(H,18,19)/b6-3+
• InChIKey: QFUUEHINNXVJNP-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloropyridine-3-carboxylic acid
• Synonyms: (E)-2-(4-bromostyryl)-5-chloronicotinic acid

Database IDs

• CAS Number: 917942-73-5

CALCULATED PROPERTIES

• Acid pKa: 3.692417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5412228
• LogD (pH = 7.4): 1.0460653
• Log P: 4.3594556
• Molar Refractivity: 78.5926 cm^3
• Polarizability: 29.662014 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%