methyl 2-amino-2-(2,4-difluorophenyl)acetate

• ChemBase ID: 244353
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: c1(c(cc(cc1)F)F)C(C(=O)OC)N
• Canonical SMILES: COC(=O)C(c1ccc(cc1F)F)N
• InChI: InChI=1S/C9H9F2NO2/c1-14-9(13)8(12)6-3-2-5(10)4-7(6)11/h2-4,8H,12H2,1H3
• InChIKey: CGRHYXPEKOXTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(2,4-difluorophenyl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(2,4-difluorophenyl)acetate
• Synonyms: methyl 2-amino-2-(2,4-difluorophenyl)acetate

Database IDs

• MDL Number: MFCD12151720
• PubChem SID: 164300263
• PubChem CID: 60795563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4258544
• LogD (pH = 7.4): 1.1924367
• Log P: 1.2202518
• Molar Refractivity: 45.5632 cm^3
• Polarizability: 17.625965 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%