sodium 2-methyl-2-(morpholin-4-yl)propanoate

• ChemBase ID: 28505
• Molecular Formular: C8H14NNaO3
• Molecular Mass: 195.19143
• Monoisotopic Mass: 195.08713759
• SMILES: C(N1CCOCC1)(C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)C(N1CCOCC1)(C)C.[Na+]
• InChI: InChI=1S/C8H15NO3.Na/c1-8(2,7(10)11)9-3-5-12-6-4-9;/h3-6H2,1-2H3,(H,10,11);/q;+1/p-1
• InChIKey: IJBLEZNHSPTNND-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methyl-2-(morpholin-4-yl)propanoate
• IUPAC Traditional name: sodium 2-methyl-2-(morpholin-4-yl)propanoate
• Synonyms: Sodium 2-methyl-2-morpholin-4-ylpropanoate

Database IDs

• MDL Number: MFCD09972016
• PubChem SID: 160991812
• PubChem CID: 44120456

CALCULATED PROPERTIES

• Acid pKa: 3.147502
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9505146
• LogD (pH = 7.4): -2.4198115
• Log P: -1.9454272
• Molar Refractivity: 55.1915 cm^3
• Polarizability: 17.39926 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false