5-fluoro-2-(propylamino)benzoic acid

• ChemBase ID: 276572
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: c1(C(=O)O)c(ccc(c1)F)NCCC
• Canonical SMILES: CCCNc1ccc(cc1C(=O)O)F
• InChI: InChI=1S/C10H12FNO2/c1-2-5-12-9-4-3-7(11)6-8(9)10(13)14/h3-4,6,12H,2,5H2,1H3,(H,13,14)
• InChIKey: JQJNBTDHUZIWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18860361
• PubChem SID: 164332482
• PubChem CID: 19432022

CALCULATED PROPERTIES

• Acid pKa: 1.9710981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4795282
• LogD (pH = 7.4): -0.1914977
• Log P: 2.1456478
• Molar Refractivity: 52.997 cm^3
• Polarizability: 19.038439 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.696

Product Information

• Purity: 95%