methyl 3-bromo-5-methylpyridine-2-carboxylate

• ChemBase ID: 89271
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: n1c(c(cc(c1)C)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1Br)C
• InChI: InChI=1S/C8H8BrNO2/c1-5-3-6(9)7(10-4-5)8(11)12-2/h3-4H,1-2H3
• InChIKey: WBEKRCUPWRCRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-5-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-bromo-5-methylpyridine-2-carboxylate
• Synonyms: 3-Bromo-2-(methoxycarbonyl)-5-methylpyridine; Methyl 3-bromo-5-methylpicolinate; Methyl 3-bromo-5-methylpyridine-2-carboxylate

Database IDs

• CAS Number: 1228880-68-9
• PubChem SID: 162076152
• PubChem CID: 49853419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.227056
• LogD (pH = 7.4): 2.2270744
• Log P: 2.2270746
• Molar Refractivity: 48.2184 cm^3
• Polarizability: 18.569456 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon