2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethan-1-amine hydrochloride

• ChemBase ID: 267926
• Molecular Formular: C11H12ClFN2O
• Molecular Mass: 242.6771832
• Monoisotopic Mass: 242.06221891
• SMILES: n1c(occ1CCN)c1ccc(cc1)F.Cl
• Canonical SMILES: NCCc1coc(n1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H11FN2O.ClH/c12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;/h1-4,7H,5-6,13H2;1H
• InChIKey: WAEKBXHQGPJWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanamine hydrochloride
• Synonyms: 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16547676
• PubChem SID: 164323836
• PubChem CID: 47003160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.456787
• LogD (pH = 7.4): -0.485068
• Log P: 1.5268625
• Molar Refractivity: 64.736 cm^3
• Polarizability: 21.371277 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.14

Product Information

• Purity: 95%