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

• ChemBase ID: 268658
• Molecular Formular: C10H12ClF2NO2
• Molecular Mass: 251.6575864
• Monoisotopic Mass: 251.05246275
• SMILES: c1(C(C(=O)OC)(N)C)c(ccc(c1)F)F.Cl
• Canonical SMILES: CC(c1cc(F)ccc1F)(C(=O)OC)N.Cl
• InChI: InChI=1S/C10H11F2NO2.ClH/c1-10(13,9(14)15-2)7-5-6(11)3-4-8(7)12;/h3-5H,13H2,1-2H3;1H
• InChIKey: GHRPYMYPSPGXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622174
• PubChem SID: 164324568
• PubChem CID: 47003383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7274625
• LogD (pH = 7.4): 1.6139561
• Log P: 1.6530176
• Molar Refractivity: 50.2765 cm^3
• Polarizability: 19.437777 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%