(2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanamide

• ChemBase ID: 129356
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: O=C(N)[C@@H](NCc1ccc(OCc2cccc(F)c2)cc1)C
• Canonical SMILES: NC(=O)[C@@H](NCc1ccc(cc1)OCc1cccc(c1)F)C
• InChI: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1
• InChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanamide
• IUPAC Traditional name: safinamide
• Synonyms: (2''S'')-2-[[4-[(3-Fluorophenyl)methoxy]phenyl] methylamino]propanamide; Safinamide

Database IDs

• CAS Number: 133865-89-1
• PubChem SID: 162223650
• PubChem CID: 131682
• CHEMBL: 396778
• Chemspider ID: 116349
• KEGG ID: D10158
• Unique Ingredient Identifier: 90ENL74SIG
• Wikipedia Title: Safinamide

CALCULATED PROPERTIES

• Acid pKa: 15.758402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12634736
• LogD (pH = 7.4): 1.6006964
• Log P: 2.4809034
• Molar Refractivity: 82.9989 cm^3
• Polarizability: 32.18643 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Investigational