6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxylic acid

• ChemBase ID: 256591
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(c2ncc(C(=O)O)cc2)CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H16N2O3/c1-8-6-14(7-9(2)17-8)11-4-3-10(5-13-11)12(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)
• InChIKey: ZABGXMCXGREUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(2,6-dimethylmorpholin-4-yl)nicotinic acid

Database IDs

• MDL Number: MFCD09047840
• PubChem SID: 164312501
• PubChem CID: 16775407

CALCULATED PROPERTIES

• Acid pKa: 1.9779221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0147040645
• LogD (pH = 7.4): -0.9753106
• Log P: 0.0748666
• Molar Refractivity: 63.8115 cm^3
• Polarizability: 23.948141 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%