3-fluoro-4-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 271602
• Molecular Formular: C11H12FNO2
• Molecular Mass: 209.2168832
• Monoisotopic Mass: 209.08520685
• SMILES: c1(N2CCCC2)c(cc(C(=O)O)cc1)F
• Canonical SMILES: Fc1cc(ccc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C11H12FNO2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: HXPJLYBFMBIXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 3-fluoro-4-(pyrrolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD11156505
• PubChem SID: 164327512
• PubChem CID: 28604177

CALCULATED PROPERTIES

• Acid pKa: 4.3998504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1556332
• LogD (pH = 7.4): -0.6007594
• Log P: 2.2873719
• Molar Refractivity: 55.5002 cm^3
• Polarizability: 20.153044 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%