potassium 5-[(dimethylamino)methyl]oxolane-2-carboxylate

• ChemBase ID: 278140
• Molecular Formular: C8H14KNO3
• Molecular Mass: 211.29996
• Monoisotopic Mass: 211.06107499
• SMILES: O1C(C(=O)[O-])CCC1CN(C)C.[K+]
• Canonical SMILES: CN(CC1CCC(O1)C(=O)[O-])C.[K+]
• InChI: InChI=1S/C8H15NO3.K/c1-9(2)5-6-3-4-7(12-6)8(10)11;/h6-7H,3-5H2,1-2H3,(H,10,11);/q;+1/p-1
• InChIKey: XLKJALLTHMTDFM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 5-[(dimethylamino)methyl]oxolane-2-carboxylate
• IUPAC Traditional name: potassium 5-[(dimethylamino)methyl]oxolane-2-carboxylate
• Synonyms: potassium 5-[(dimethylamino)methyl]oxolane-2-carboxylate

Database IDs

• MDL Number: MFCD19982509
• PubChem SID: 164334050
• PubChem CID: 54594833

CALCULATED PROPERTIES

• Acid pKa: 3.888839
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4381902
• LogD (pH = 7.4): -2.443645
• Log P: -2.432653
• Molar Refractivity: 54.9098 cm^3
• Polarizability: 17.39926 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.547

Product Information

• Purity: 95%