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

• ChemBase ID: 40905
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(ncc(C(=O)O)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C10H12N2O3/c13-10(14)8-1-2-9(11-7-8)12-3-5-15-6-4-12/h1-2,7H,3-6H2,(H,13,14)
• InChIKey: XXDSDFLDYNISKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(morpholin-4-yl)pyridine-3-carboxylic acid
• Synonyms: 6-Morpholin-4-ylnicotinic acid; 6-Morpholinonicotinic acid

Database IDs

• CAS Number: 120800-52-4
• MDL Number: MFCD02682034
• PubChem SID: 162045668
• PubChem CID: 2776460

CALCULATED PROPERTIES

• Acid pKa: 1.9779377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8184801
• LogD (pH = 7.4): -1.80467
• Log P: -0.7590128
• Molar Refractivity: 54.9739 cm^3
• Polarizability: 20.290426 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C; 258 - 261 °C; 258-261°C
• Hydrophobicity(logP): 1.169

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%