4-(3-fluorophenyl)morpholine-2-carboxylic acid

• ChemBase ID: 63007
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: N1(CC(C(=O)O)OCC1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)C1OCCN(C1)c1cccc(c1)F
• InChI: InChI=1S/C11H12FNO3/c12-8-2-1-3-9(6-8)13-4-5-16-10(7-13)11(14)15/h1-3,6,10H,4-5,7H2,(H,14,15)
• InChIKey: FLXLSAHUYGGLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-(3-fluorophenyl)morpholine-2-carboxylic acid
• Synonyms: 4-(3-Fluoro-phenyl)-morpholine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18381597
• PubChem SID: 162028746
• PubChem CID: 71298969

CALCULATED PROPERTIES

• Acid pKa: 3.6862223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11671115
• LogD (pH = 7.4): -1.6155511
• Log P: 1.6954308
• Molar Refractivity: 55.6074 cm^3
• Polarizability: 20.929012 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false