methyl 2-amino-2-(2,5-difluorophenyl)acetate hydrochloride

• ChemBase ID: 268660
• Molecular Formular: C9H10ClF2NO2
• Molecular Mass: 237.6310064
• Monoisotopic Mass: 237.03681269
• SMILES: c1(C(C(=O)OC)N)c(ccc(c1)F)F.Cl
• Canonical SMILES: COC(=O)C(c1cc(F)ccc1F)N.Cl
• InChI: InChI=1S/C9H9F2NO2.ClH/c1-14-9(13)8(12)6-4-5(10)2-3-7(6)11;/h2-4,8H,12H2,1H3;1H
• InChIKey: KTAPVPAKDYEIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(2,5-difluorophenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-(2,5-difluorophenyl)acetate hydrochloride
• Synonyms: methyl 2-amino-2-(2,5-difluorophenyl)acetate hydrochloride

Database IDs

• MDL Number: MFCD16622175
• PubChem SID: 164324570
• PubChem CID: 47003386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4991164
• LogD (pH = 7.4): 1.1974676
• Log P: 1.2202518
• Molar Refractivity: 45.5632 cm^3
• Polarizability: 17.626328 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%