5-bromo-2-methoxy-6-(methylamino)pyridine-3-carboxylic acid

• ChemBase ID: 45104
• Molecular Formular: C8H9BrN2O3
• Molecular Mass: 261.07266
• Monoisotopic Mass: 259.97965416
• SMILES: c1(c(nc(c(c1)Br)NC)OC)C(=O)O
• Canonical SMILES: COc1nc(NC)c(cc1C(=O)O)Br
• InChI: InChI=1S/C8H9BrN2O3/c1-10-6-5(9)3-4(8(12)13)7(11-6)14-2/h3H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: KCUTXWXZBFIPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-6-(methylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-methoxy-6-(methylamino)pyridine-3-carboxylic acid
• Synonyms: 5-Bromo-2-methoxy-6-(methylamino)nicotinic acid

Database IDs

• CAS Number: 187480-17-7
• MDL Number: MFCD12922708
• PubChem SID: 162049867
• PubChem CID: 10753871

CALCULATED PROPERTIES

• Acid pKa: 4.514688
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6575409
• LogD (pH = 7.4): -1.1124148
• Log P: 1.6859308
• Molar Refractivity: 56.0641 cm^3
• Polarizability: 20.363514 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%