methyl 3-amino-2-[(2-fluorophenyl)methyl]propanoate hydrochloride

• ChemBase ID: 271177
• Molecular Formular: C11H15ClFNO2
• Molecular Mass: 247.6937032
• Monoisotopic Mass: 247.07753463
• SMILES: C(C(=O)OC)(Cc1c(F)cccc1)CN.Cl
• Canonical SMILES: NCC(C(=O)OC)Cc1ccccc1F.Cl
• InChI: InChI=1S/C11H14FNO2.ClH/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12;/h2-5,9H,6-7,13H2,1H3;1H
• InChIKey: KMBRSKMVRCXADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-[(2-fluorophenyl)methyl]propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-[(2-fluorophenyl)methyl]propanoate hydrochloride
• Synonyms: methyl 3-amino-2-[(2-fluorophenyl)methyl]propanoate hydrochloride

Database IDs

• MDL Number: MFCD17977097
• PubChem SID: 164327087
• PubChem CID: 50988545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4375457
• LogD (pH = 7.4): -0.22569084
• Log P: 1.499492
• Molar Refractivity: 54.9588 cm^3
• Polarizability: 21.503265 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.621

Product Information

• Purity: 95%