methyl 3-amino-3-(2,4-difluorophenyl)propanoate hydrochloride

• ChemBase ID: 278745
• Molecular Formular: C10H12ClF2NO2
• Molecular Mass: 251.6575864
• Monoisotopic Mass: 251.05246275
• SMILES: c1(c(cc(cc1)F)F)C(CC(=O)OC)N.Cl
• Canonical SMILES: COC(=O)CC(c1ccc(cc1F)F)N.Cl
• InChI: InChI=1S/C10H11F2NO2.ClH/c1-15-10(14)5-9(13)7-3-2-6(11)4-8(7)12;/h2-4,9H,5,13H2,1H3;1H
• InChIKey: JAHZJMHHWFHLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(2,4-difluorophenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-(2,4-difluorophenyl)propanoate hydrochloride
• Synonyms: methyl 3-amino-3-(2,4-difluorophenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD20233505
• PubChem SID: 164334655
• PubChem CID: 53536969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3003769
• LogD (pH = 7.4): 0.35016906
• Log P: 1.3050753
• Molar Refractivity: 50.1875 cm^3
• Polarizability: 19.439117 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%