methyl 2-(3-amino-2,6-difluorophenyl)acetate

• ChemBase ID: 294311
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: COC(=O)Cc1c(F)c(N)ccc1F
• Canonical SMILES: COC(=O)Cc1c(F)ccc(c1F)N
• InChI: InChI=1S/C9H9F2NO2/c1-14-8(13)4-5-6(10)2-3-7(12)9(5)11/h2-3H,4,12H2,1H3
• InChIKey: ROSSYYRWJGVZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-amino-2,6-difluorophenyl)acetate
• IUPAC Traditional name: methyl 2-(3-amino-2,6-difluorophenyl)acetate
• Synonyms: Methyl 2-(3-amino-2,6-difluorophenyl)acetate

Database IDs

• CAS Number: 361336-80-3
• MDL Number: MFCD06658469
• PubChem SID: 180679842
• PubChem CID: 10965547

CALCULATED PROPERTIES

• Acid pKa: 19.254242
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2132617
• LogD (pH = 7.4): 1.2133647
• Log P: 1.213366
• Molar Refractivity: 47.2679 cm^3
• Polarizability: 17.281393 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%