5-bromo-3-methoxypyridine-2-carboxylic acid

• ChemBase ID: 32955
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1(cnc(c(c1)OC)C(=O)O)Br
• Canonical SMILES: COc1cc(Br)cnc1C(=O)O
• InChI: InChI=1S/C7H6BrNO3/c1-12-5-2-4(8)3-9-6(5)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: UTRZGSGCVSZCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-3-methoxypyridine-2-carboxylic acid
• Synonyms: 5-Bromo-3-methoxypicolinic acid; 5-Bromo-3-methoxypicolinic acid

Database IDs

• CAS Number: 1142191-66-9
• MDL Number: MFCD11857696
• PubChem SID: 160996262
• PubChem CID: 46736828

CALCULATED PROPERTIES

• Acid pKa: 4.238737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07798587
• LogD (pH = 7.4): -1.7308477
• Log P: 1.410088
• Molar Refractivity: 44.8713 cm^3
• Polarizability: 17.39665 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H6BrNO3

DETAILS

Sigma Aldrich - ADE000556

Other Notes
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