2-amino-4-fluoro-5-hydroxybenzoic acid

• ChemBase ID: 240502
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: c1(c(cc(c(c1)O)F)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(O)c(cc1N)F
• InChI: InChI=1S/C7H6FNO3/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2,10H,9H2,(H,11,12)
• InChIKey: IKMAMBNXGFEOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluoro-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-amino-4-fluoro-5-hydroxybenzoic acid
• Synonyms: 2-amino-4-fluoro-5-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD16159181
• PubChem SID: 164296412
• PubChem CID: 61994655

CALCULATED PROPERTIES

• Acid pKa: 4.754017
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.32631025
• LogD (pH = 7.4): -1.4355755
• Log P: 1.2910393
• Molar Refractivity: 40.2119 cm^3
• Polarizability: 14.278942 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.741

Product Information

• Purity: 95%