4-(morpholin-4-yl)pyridine-2-carboxylic acid

• ChemBase ID: 90866
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: N1(c2ccnc(c2)C(=O)O)CCOCC1
• Canonical SMILES: OC(=O)c1nccc(c1)N1CCOCC1
• InChI: InChI=1S/C10H12N2O3/c13-10(14)9-7-8(1-2-11-9)12-3-5-15-6-4-12/h1-2,7H,3-6H2,(H,13,14)
• InChIKey: WNGUXTKNKZIMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(morpholin-4-yl)pyridine-2-carboxylic acid
• Synonyms: 4-Morpholin-1-ylpyridine-2-carboxylic acid 97%; 4-morpholin-4-ylpyridine-2-carboxylic acid

Database IDs

• CAS Number: 66933-68-4
• MDL Number: MFCD06382849
• PubChem SID: 162077575
• PubChem CID: 2474275

CALCULATED PROPERTIES

• Acid pKa: 2.1867733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99135965
• LogD (pH = 7.4): -1.0087898
• Log P: -0.99089026
• Molar Refractivity: 54.2884 cm^3
• Polarizability: 20.292717 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%