1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine hydrochloride

• ChemBase ID: 266156
• Molecular Formular: C10H11ClFN3O
• Molecular Mass: 243.6652432
• Monoisotopic Mass: 243.05746789
• SMILES: n1c(onc1c1ccc(cc1)F)C(N)C.Cl
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)C(N)C.Cl
• InChI: InChI=1S/C10H10FN3O.ClH/c1-6(12)10-13-9(14-15-10)7-2-4-8(11)5-3-7;/h2-6H,12H2,1H3;1H
• InChIKey: XEACNDUKAUTLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine hydrochloride
• Synonyms: 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD15209600
• PubChem SID: 164322066
• PubChem CID: 47002605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28709397
• LogD (pH = 7.4): 1.8453165
• Log P: 2.1189525
• Molar Refractivity: 64.5959 cm^3
• Polarizability: 20.602118 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.0

Product Information

• Purity: 95%