5-fluoro-2-(morpholin-4-yl)benzoic acid

• ChemBase ID: 272108
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: c1(c(N2CCOCC2)ccc(c1)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C11H12FNO3/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
• InChIKey: WNAOSSZZNGQFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 5-fluoro-2-(morpholin-4-yl)benzoic acid
• Synonyms: 5-fluoro-2-(morpholin-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD11639774
• PubChem SID: 164328018
• PubChem CID: 43312944

CALCULATED PROPERTIES

• Acid pKa: 4.158627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30513972
• LogD (pH = 7.4): -1.3981137
• Log P: 1.663074
• Molar Refractivity: 57.0337 cm^3
• Polarizability: 20.902662 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%