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

• ChemBase ID: 67347
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(c(cc(cn1)Br)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1C)Br
• InChI: InChI=1S/C8H8BrNO2/c1-5-3-6(9)4-10-7(5)8(11)12-2/h3-4H,1-2H3
• InChIKey: KZPOANNAYCXMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 213771-32-5
• MDL Number: MFCD07375126
• PubChem SID: 162033082
• PubChem CID: 45789787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2270622
• LogD (pH = 7.4): 2.2270746
• Log P: 2.2270746
• Molar Refractivity: 48.2184 cm^3
• Polarizability: 18.567604 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%