2-(4-fluorophenyl)-2-(morpholin-4-yl)acetic acid

• ChemBase ID: 30751
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: N1(C(C(=O)O)c2ccc(cc2)F)CCOCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C12H14FNO3/c13-10-3-1-9(2-4-10)11(12(15)16)14-5-7-17-8-6-14/h1-4,11H,5-8H2,(H,15,16)
• InChIKey: CQFSYUVJYISMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-(morpholin-4-yl)acetic acid
• IUPAC Traditional name: (4-fluorophenyl)(morpholin-4-yl)acetic acid
• Synonyms: 2-(4-fluorophenyl)-2-(morpholin-4-yl)acetic acid; (4-Fluoro-phenyl)-morpholin-4-yl-acetic acid

Database IDs

• MDL Number: MFCD09026154
• PubChem SID: 160994058
• PubChem CID: 16243960

CALCULATED PROPERTIES

• Acid pKa: 2.7341886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34476352
• LogD (pH = 7.4): -1.7138193
• Log P: -0.002868646
• Molar Refractivity: 59.7215 cm^3
• Polarizability: 23.107584 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.089

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%