ethyl 2-[(4-amino-2-fluorophenyl)formamido]propanoate hydrochloride

• ChemBase ID: 284586
• Molecular Formular: C12H16ClFN2O3
• Molecular Mass: 290.7184432
• Monoisotopic Mass: 290.08334828
• SMILES: c1(C(=O)NC(C(=O)OCC)C)c(cc(cc1)N)F.Cl
• Canonical SMILES: CCOC(=O)C(NC(=O)c1ccc(cc1F)N)C.Cl
• InChI: InChI=1S/C12H15FN2O3.ClH/c1-3-18-12(17)7(2)15-11(16)9-5-4-8(14)6-10(9)13;/h4-7H,3,14H2,1-2H3,(H,15,16);1H
• InChIKey: IAWBMBCJRHAZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-amino-2-fluorophenyl)formamido]propanoate hydrochloride
• IUPAC Traditional name: ethyl 2-[(4-amino-2-fluorophenyl)formamido]propanoate hydrochloride
• Synonyms: ethyl 2-[(4-amino-2-fluorophenyl)formamido]propanoate hydrochloride

Database IDs

• MDL Number: MFCD20502228
• PubChem SID: 180670117
• PubChem CID: 54596068

CALCULATED PROPERTIES

• Acid pKa: 14.058042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9103911
• LogD (pH = 7.4): 0.91078264
• Log P: 0.9107877
• Molar Refractivity: 65.0461 cm^3
• Polarizability: 24.049417 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.686

Product Information

• Purity: 95%