methyl 3-bromopyridine-4-carboxylate

• ChemBase ID: 29824
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: C(=O)(c1ccncc1Br)OC
• Canonical SMILES: COC(=O)c1ccncc1Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,1H3
• InChIKey: FASOJOLGUAUEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromopyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-bromopyridine-4-carboxylate
• Synonyms: Methyl 3-bromoisonicotinate

Database IDs

• CAS Number: 59786-31-1
• MDL Number: MFCD03788226
• PubChem SID: 160993131
• PubChem CID: 2762700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5277047
• LogD (pH = 7.4): 1.5278018
• Log P: 1.527803
• Molar Refractivity: 43.5492 cm^3
• Polarizability: 16.835032 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: 98%