methyl 2-amino-5-fluoro-3-iodobenzoate

• ChemBase ID: 277924
• Molecular Formular: C8H7FINO2
• Molecular Mass: 295.0495532
• Monoisotopic Mass: 294.95055469
• SMILES: c1(c(c(cc(c1)F)I)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(F)cc(c1N)I
• InChI: InChI=1S/C8H7FINO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
• InChIKey: PSLBISKIVWTSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982455
• PubChem SID: 164333834
• PubChem CID: 53621894

CALCULATED PROPERTIES

• Acid pKa: 17.253174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.869436
• LogD (pH = 7.4): 2.8694432
• Log P: 2.8694432
• Molar Refractivity: 56.3626 cm^3
• Polarizability: 21.058998 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 3.522

Product Information

• Purity: 95%