methyl 2-amino-5-fluoro-3-methoxybenzoate

• ChemBase ID: 278077
• Molecular Formular: C9H10FNO3
• Molecular Mass: 199.1790032
• Monoisotopic Mass: 199.06447141
• SMILES: c1(c(c(cc(c1)F)OC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(F)cc(c1N)OC
• InChI: InChI=1S/C9H10FNO3/c1-13-7-4-5(10)3-6(8(7)11)9(12)14-2/h3-4H,11H2,1-2H3
• InChIKey: BEWQCUSBIQLPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-fluoro-3-methoxybenzoate
• IUPAC Traditional name: methyl 2-amino-5-fluoro-3-methoxybenzoate
• Synonyms: methyl 2-amino-5-fluoro-3-methoxybenzoate

Database IDs

• MDL Number: MFCD14683485
• PubChem SID: 164333987
• PubChem CID: 53534847

CALCULATED PROPERTIES

• Acid pKa: 17.5048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.782735
• LogD (pH = 7.4): 1.7828263
• Log P: 1.7828275
• Molar Refractivity: 49.4633 cm^3
• Polarizability: 18.192486 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.396

Product Information

• Purity: 95%