2-[2-(morpholin-4-yl)acetamido]benzoic acid

• ChemBase ID: 14057
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1(c(NC(=O)CN2CCOCC2)cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)CN1CCOCC1
• InChI: InChI=1S/C13H16N2O4/c16-12(9-15-5-7-19-8-6-15)14-11-4-2-1-3-10(11)13(17)18/h1-4H,5-9H2,(H,14,16)(H,17,18)
• InChIKey: DGNDLPLCHNEMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(morpholin-4-yl)acetamido]benzoic acid
• IUPAC Traditional name: 2-[2-(morpholin-4-yl)acetamido]benzoic acid
• Synonyms: 2-(2-Morpholin-4-yl-acetylamino)-benzoic acid

Database IDs

• MDL Number: MFCD01170921
• PubChem SID: 160977364
• PubChem CID: 1113519

CALCULATED PROPERTIES

• Acid pKa: 3.3109512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8579576
• LogD (pH = 7.4): -2.159231
• Log P: -0.4229731
• Molar Refractivity: 70.6807 cm^3
• Polarizability: 26.442661 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false