methyl 2-amino-4-fluoro-5-methoxybenzoate

• ChemBase ID: 65453
• Molecular Formular: C9H10FNO3
• Molecular Mass: 199.1790032
• Monoisotopic Mass: 199.06447141
• SMILES: c1(c(cc(c(c1)OC)F)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1N)F
• InChI: InChI=1S/C9H10FNO3/c1-13-8-3-5(9(12)14-2)7(11)4-6(8)10/h3-4H,11H2,1-2H3
• InChIKey: YNDCEJXRQUITDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-fluoro-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-amino-4-fluoro-5-methoxybenzoate
• Synonyms: Methyl 2-amino-4-fluoro-5-methoxybenzoate

Database IDs

• CAS Number: 159768-51-1
• MDL Number: MFCD16159159
• PubChem SID: 162031192
• PubChem CID: 54517063

CALCULATED PROPERTIES

• Acid pKa: 19.287737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7827423
• LogD (pH = 7.4): 1.7828264
• Log P: 1.7828275
• Molar Refractivity: 49.4633 cm^3
• Polarizability: 18.190208 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 46 °C; 43-46°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%