methyl 2-amino-3-ethoxy-5-fluorobenzoate

• ChemBase ID: 284292
• Molecular Formular: C10H12FNO3
• Molecular Mass: 213.2055832
• Monoisotopic Mass: 213.08012147
• SMILES: c1(c(c(cc(c1)F)OCC)N)C(=O)OC
• Canonical SMILES: CCOc1cc(F)cc(c1N)C(=O)OC
• InChI: InChI=1S/C10H12FNO3/c1-3-15-8-5-6(11)4-7(9(8)12)10(13)14-2/h4-5H,3,12H2,1-2H3
• InChIKey: FNWMHYOSIYDYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-ethoxy-5-fluorobenzoate
• IUPAC Traditional name: methyl 2-amino-3-ethoxy-5-fluorobenzoate
• Synonyms: methyl 2-amino-3-ethoxy-5-fluorobenzoate

Database IDs

• MDL Number: MFCD20502120
• PubChem SID: 180669823
• PubChem CID: 54595936

CALCULATED PROPERTIES

• Acid pKa: 17.480392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1395357
• LogD (pH = 7.4): 2.1396341
• Log P: 2.1396356
• Molar Refractivity: 54.2119 cm^3
• Polarizability: 20.010593 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.925

Product Information

• Purity: 95%