3-amino-2-(4-fluorophenoxy)propanoic acid hydrochloride

• ChemBase ID: 243017
• Molecular Formular: C9H11ClFNO3
• Molecular Mass: 235.6399432
• Monoisotopic Mass: 235.04114912
• SMILES: C(C(=O)O)(Oc1ccc(F)cc1)CN.Cl
• Canonical SMILES: NCC(C(=O)O)Oc1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H10FNO3.ClH/c10-6-1-3-7(4-2-6)14-8(5-11)9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H
• InChIKey: VGTFYSVTFNQWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(4-fluorophenoxy)propanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-2-(4-fluorophenoxy)propanoic acid hydrochloride
• Synonyms: 3-amino-2-(4-fluorophenoxy)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22578575
• PubChem SID: 164298927
• PubChem CID: 71757145

CALCULATED PROPERTIES

• Acid pKa: 2.6961634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4119366
• LogD (pH = 7.4): -1.4153488
• Log P: -1.4116597
• Molar Refractivity: 46.5173 cm^3
• Polarizability: 18.337713 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -1.597

Product Information

• Purity: 95%