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

• ChemBase ID: 283943
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: C(c1c(F)cccc1)(N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1F)N1CCOCC1
• InChI: InChI=1S/C12H14FNO3/c13-10-4-2-1-3-9(10)11(12(15)16)14-5-7-17-8-6-14/h1-4,11H,5-8H2,(H,15,16)
• InChIKey: USMNBHYRDJXRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09888532
• PubChem SID: 180669474
• PubChem CID: 24259075

CALCULATED PROPERTIES

• Acid pKa: 2.7271144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2904186
• LogD (pH = 7.4): -1.7170428
• Log P: 0.15447968
• Molar Refractivity: 59.7215 cm^3
• Polarizability: 23.107395 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.089

Product Information

• Purity: 95%