methyl 6-bromopyridine-3-carboxylate

• ChemBase ID: 63074
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(C(=O)OC)cnc(cc1)Br
• Canonical SMILES: COC(=O)c1ccc(nc1)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3
• InChIKey: NFLROFLPSNZIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromopyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-bromopyridine-3-carboxylate
• Synonyms: Methyl 6-bromonicotinate; 6-Bromo-nicotinic acid methyl ester; Methyl 6-bromopyridine-3-carboxylate; Methyl 2-bromopyridine-5-carboxylate; Methyl 6-bromonicotinate 98%

Database IDs

• CAS Number: 26218-78-0
• MDL Number: MFCD04972371
• PubChem SID: 162028813
• PubChem CID: 13349623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7333245
• LogD (pH = 7.4): 1.733325
• Log P: 1.733325
• Molar Refractivity: 44.3914 cm^3
• Polarizability: 16.879492 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%