methyl 3-amino-2-(4-fluorophenoxy)propanoate hydrochloride

• ChemBase ID: 244034
• Molecular Formular: C10H13ClFNO3
• Molecular Mass: 249.6665232
• Monoisotopic Mass: 249.05679918
• SMILES: C(C(=O)OC)(Oc1ccc(F)cc1)CN.Cl
• Canonical SMILES: NCC(C(=O)OC)Oc1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H12FNO3.ClH/c1-14-10(13)9(6-12)15-8-4-2-7(11)3-5-8;/h2-5,9H,6,12H2,1H3;1H
• InChIKey: FRHAESPXBVSKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628428
• PubChem SID: 164299944
• PubChem CID: 71757394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6516358
• LogD (pH = 7.4): -0.02134082
• Log P: 0.99712634
• Molar Refractivity: 51.2864 cm^3
• Polarizability: 20.395756 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.052

Product Information

• Purity: 95%