methyl 5-bromo-3-methoxypyridine-2-carboxylate

• ChemBase ID: 33022
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(cnc(c(c1)OC)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1ncc(cc1OC)Br
• InChI: InChI=1S/C8H8BrNO3/c1-12-6-3-5(9)4-10-7(6)8(11)13-2/h3-4H,1-2H3
• InChIKey: SSIURRLLLWFNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-methoxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-3-methoxypyridine-2-carboxylate
• Synonyms: Methyl 5-bromo-3-methoxypicolinate; Methyl 5-bromo-3-methoxypicolinate

Database IDs

• CAS Number: 1142192-55-9
• MDL Number: MFCD12026771
• PubChem SID: 160996329
• PubChem CID: 46736887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5559784
• LogD (pH = 7.4): 1.555982
• Log P: 1.555982
• Molar Refractivity: 49.6404 cm^3
• Polarizability: 19.405901 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8BrNO3

DETAILS

Sigma Aldrich - ADE000636

Other Notes
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