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

• ChemBase ID: 241605
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(C(=O)O)cc(N2CCOCC2)cnc1
• Canonical SMILES: OC(=O)c1cncc(c1)N1CCOCC1
• InChI: InChI=1S/C10H12N2O3/c13-10(14)8-5-9(7-11-6-8)12-1-3-15-4-2-12/h5-7H,1-4H2,(H,13,14)
• InChIKey: YJEVNITWKNWUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(morpholin-4-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(morpholin-4-yl)pyridine-3-carboxylic acid; 5-MORPHOLIN-4-YL-NICOTINIC ACID

Database IDs

• CAS Number: 263270-06-0
• MDL Number: MFCD04115213
• PubChem SID: 164297515
• PubChem CID: 4738577

CALCULATED PROPERTIES

• Acid pKa: 2.378783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8469889
• LogD (pH = 7.4): -2.288296
• Log P: -0.6468915
• Molar Refractivity: 54.6604 cm^3
• Polarizability: 20.291313 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 0.805

Product Information

• Purity: 95%; 98%