methyl 4-(2-amino-4-fluorophenoxy)benzoate

• ChemBase ID: 20007
• Molecular Formular: C14H12FNO3
• Molecular Mass: 261.2483832
• Monoisotopic Mass: 261.08012147
• SMILES: C(=O)(c1ccc(Oc2c(cc(cc2)F)N)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ccc(cc1N)F
• InChI: InChI=1S/C14H12FNO3/c1-18-14(17)9-2-5-11(6-3-9)19-13-7-4-10(15)8-12(13)16/h2-8H,16H2,1H3
• InChIKey: ZODDNCJKQQPLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-amino-4-fluorophenoxy)benzoate
• IUPAC Traditional name: methyl 4-(2-amino-4-fluorophenoxy)benzoate
• Synonyms: Methyl 4-(2-amino-4-fluorophenoxy)benzoate

Database IDs

• MDL Number: MFCD08688130
• PubChem SID: 160983314
• PubChem CID: 26189671

CALCULATED PROPERTIES

• Acid pKa: 19.127645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7906911
• LogD (pH = 7.4): 2.7907848
• Log P: 2.790786
• Molar Refractivity: 69.2409 cm^3
• Polarizability: 25.907074 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false