2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid hydrochloride

• ChemBase ID: 93669
• Molecular Formular: C10H12ClF2NO3
• Molecular Mass: 267.6569864
• Monoisotopic Mass: 267.04737737
• SMILES: NC(C(=O)O)C(c1ccc(cc1)OC)(F)F.Cl
• Canonical SMILES: COc1ccc(cc1)C(C(C(=O)O)N)(F)F.Cl
• InChI: InChI=1S/C10H11F2NO3.ClH/c1-16-7-4-2-6(3-5-7)10(11,12)8(13)9(14)15;/h2-5,8H,13H2,1H3,(H,14,15);1H
• InChIKey: MKDUCNOOCIKOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid hydrochloride
• Synonyms: 3,3-Difluoro-3-(4-methoxyphenyl)-DL-alanine hydrochloride

Database IDs

• MDL Number: MFCD01862004
• PubChem SID: 162080354
• PubChem CID: 44717264

CALCULATED PROPERTIES

• Acid pKa: 1.8597847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8929094
• LogD (pH = 7.4): -1.4199289
• Log P: -0.88074154
• Molar Refractivity: 51.4925 cm^3
• Polarizability: 20.014854 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant