2-amino-3-ethoxy-5-fluorobenzoic acid

• ChemBase ID: 284129
• Molecular Formular: C9H10FNO3
• Molecular Mass: 199.1790032
• Monoisotopic Mass: 199.06447141
• SMILES: c1(c(c(cc(c1)F)OCC)N)C(=O)O
• Canonical SMILES: CCOc1cc(F)cc(c1N)C(=O)O
• InChI: InChI=1S/C9H10FNO3/c1-2-14-7-4-5(10)3-6(8(7)11)9(12)13/h3-4H,2,11H2,1H3,(H,12,13)
• InChIKey: SBSVHEGZOTXREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethoxy-5-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-3-ethoxy-5-fluorobenzoic acid
• Synonyms: 2-amino-3-ethoxy-5-fluorobenzoic acid

Database IDs

• MDL Number: MFCD20502074
• PubChem SID: 180669660
• PubChem CID: 54595877

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.3418669
• LogD (pH = 7.4): -1.3208776
• Log P: 1.7937413
• Molar Refractivity: 49.4428 cm^3
• Polarizability: 17.959074 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.3598595
• H Acceptors: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%