methyl 4,6-dibromopyridine-3-carboxylate

• ChemBase ID: 65719
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: c1(ncc(c(c1)Br)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cnc(cc1Br)Br
• InChI: InChI=1S/C7H5Br2NO2/c1-12-7(11)4-3-10-6(9)2-5(4)8/h2-3H,1H3
• InChIKey: PBLRATRCAWQHFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,6-dibromopyridine-3-carboxylate
• IUPAC Traditional name: methyl 4,6-dibromopyridine-3-carboxylate
• Synonyms: Methyl 4,6-dibromonicotinate

Database IDs

• MDL Number: MFCD00234262
• PubChem SID: 162031458
• PubChem CID: 71299176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5020776
• LogD (pH = 7.4): 2.5020776
• Log P: 2.5020776
• Molar Refractivity: 52.0142 cm^3
• Polarizability: 20.01988 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%