5-bromo-2-(morpholin-4-yl)pyridine-3-carboxylic acid

• ChemBase ID: 44710
• Molecular Formular: C10H11BrN2O3
• Molecular Mass: 287.10994
• Monoisotopic Mass: 285.99530422
• SMILES: c1(c(ncc(c1)Br)N1CCOCC1)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C10H11BrN2O3/c11-7-5-8(10(14)15)9(12-6-7)13-1-3-16-4-2-13/h5-6H,1-4H2,(H,14,15)
• InChIKey: AXXSSEQZMXBAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(morpholin-4-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-(morpholin-4-yl)pyridine-3-carboxylic acid
• Synonyms: 5-Bromo-2-morpholinonicotinic acid

Database IDs

• MDL Number: MFCD09972268
• PubChem SID: 162049473
• PubChem CID: 25918916

CALCULATED PROPERTIES

• Acid pKa: 2.31912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.272047
• LogD (pH = 7.4): -1.3789498
• Log P: 0.9702239
• Molar Refractivity: 62.5967 cm^3
• Polarizability: 23.272047 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%