5-fluoro-2-(3-methoxypropanamido)benzoic acid

• ChemBase ID: 261362
• Molecular Formular: C11H12FNO4
• Molecular Mass: 241.2156832
• Monoisotopic Mass: 241.07503609
• SMILES: c1(c(NC(=O)CCOC)ccc(c1)F)C(=O)O
• Canonical SMILES: COCCC(=O)Nc1ccc(cc1C(=O)O)F
• InChI: InChI=1S/C11H12FNO4/c1-17-5-4-10(14)13-9-3-2-7(12)6-8(9)11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
• InChIKey: AVABAPDGUXETSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(3-methoxypropanamido)benzoic acid
• IUPAC Traditional name: 5-fluoro-2-(3-methoxypropanamido)benzoic acid
• Synonyms: 5-fluoro-2-(3-methoxypropanamido)benzoic acid

Database IDs

• MDL Number: MFCD11649320
• PubChem SID: 164317272
• PubChem CID: 45791782

CALCULATED PROPERTIES

• Acid pKa: 3.2243402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53026545
• LogD (pH = 7.4): -1.7169293
• Log P: 1.7241322
• Molar Refractivity: 59.5464 cm^3
• Polarizability: 21.747406 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%