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

• ChemBase ID: 41986
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(c(C(=O)O)cccn1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C10H12N2O3/c13-10(14)8-2-1-3-11-9(8)12-4-6-15-7-5-12/h1-3H,4-7H2,(H,13,14)
• InChIKey: YDUPMJIUJMCXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)pyridine-3-carboxylic acid
• Synonyms: 2-Morpholinonicotinic acid; 2-Morpholinopyridine-3-carboxylic acid; 2-Morpholinonicotinic acid; 2-(morpholin-4-yl)pyridine-3-carboxylic acid; 2-(4-Morpholino)nicotinic acid

Database IDs

• CAS Number: 423768-54-1
• MDL Number: MFCD03086193
• PubChem SID: 162046749
• PubChem CID: 2776568

CALCULATED PROPERTIES

• Acid pKa: 2.4266663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7689904
• LogD (pH = 7.4): -1.6320844
• Log P: -0.7262971
• Molar Refractivity: 54.9739 cm^3
• Polarizability: 20.292189 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-133 °C; 130-133°C; 134 - 136 °C; 134-136°C
• Hydrophobicity(logP): 1.169

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C10H12N2O3

DETAILS

Sigma Aldrich - 732109

Packaging
1 g in glass bottle