potassium 4-(morpholin-4-ylmethyl)benzoate

• ChemBase ID: 234281
• Molecular Formular: C12H14KNO3
• Molecular Mass: 259.34276
• Monoisotopic Mass: 259.06107499
• SMILES: C(=O)(c1ccc(CN2CCOCC2)cc1)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)CN1CCOCC1.[K+]
• InChI: InChI=1S/C12H15NO3.K/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);/q;+1/p-1
• InChIKey: FQUVKQZTGHRNBR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-(morpholin-4-ylmethyl)benzoate
• IUPAC Traditional name: potassium 4-(morpholin-4-ylmethyl)benzoate
• Synonyms: potassium 4-(morpholin-4-ylmethyl)benzoate

Database IDs

• MDL Number: MFCD07287104
• PubChem SID: 164290191
• PubChem CID: 23662892

CALCULATED PROPERTIES

• Acid pKa: 3.602344
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2146918
• LogD (pH = 7.4): -1.5965099
• Log P: -1.2182957
• Molar Refractivity: 71.7685 cm^3
• Polarizability: 23.268248 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 333 - 335°C
• Hydrophobicity(logP): -2.368

Product Information

• Purity: 95%