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

• ChemBase ID: 235665
• Molecular Formular: C10H11Cl2N3O
• Molecular Mass: 260.11984
• Monoisotopic Mass: 259.02791735
• SMILES: n1c(noc1c1ccc(cc1)Cl)C(N)C.Cl
• Canonical SMILES: Clc1ccc(cc1)c1onc(n1)C(N)C.Cl
• InChI: InChI=1S/C10H10ClN3O.ClH/c1-6(12)9-13-10(15-14-9)7-2-4-8(11)5-3-7;/h2-6H,12H2,1H3;1H
• InChIKey: QRWMNZDNOCGEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196429
• PubChem SID: 164291575
• PubChem CID: 71755561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36937279
• LogD (pH = 7.4): 2.0570917
• Log P: 2.53617
• Molar Refractivity: 69.0585 cm^3
• Polarizability: 22.803324 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%