methyl 5-bromo-6-chloropyridine-3-carboxylate

• ChemBase ID: 42201
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: c1(C(=O)OC)cc(c(nc1)Cl)Br
• Canonical SMILES: COC(=O)c1cnc(c(c1)Br)Cl
• InChI: InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3
• InChIKey: WINGWVOUOFMOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-6-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-chloropyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-6-chloronicotinate; Methyl 5-bromo-6-chloropyridine-3-carboxylate; Methyl 3-bromo-2-chloropyridine-5-carboxylate

Database IDs

• CAS Number: 78686-77-8
• MDL Number: MFCD03844855
• PubChem SID: 162046964
• PubChem CID: 2764313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3520248
• LogD (pH = 7.4): 2.3520248
• Log P: 2.3520248
• Molar Refractivity: 49.4153 cm^3
• Polarizability: 18.902884 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%