5-bromo-2-(dimethylamino)pyridine-3-carboxylic acid

• ChemBase ID: 274509
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: c1(c(ncc(c1)Br)N(C)C)C(=O)O
• Canonical SMILES: CN(c1ncc(cc1C(=O)O)Br)C
• InChI: InChI=1S/C8H9BrN2O2/c1-11(2)7-6(8(12)13)3-5(9)4-10-7/h3-4H,1-2H3,(H,12,13)
• InChIKey: WSVUADXXEYJFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(dimethylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(dimethylamino)pyridine-3-carboxylic acid
• Synonyms: 5-bromo-2-(dimethylamino)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16159568
• PubChem SID: 164330419
• PubChem CID: 54593208

CALCULATED PROPERTIES

• Acid pKa: 2.3756306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5200116
• LogD (pH = 7.4): -1.1277707
• Log P: 1.1494828
• Molar Refractivity: 53.5222 cm^3
• Polarizability: 19.58224 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.411

Product Information

• Purity: 95%