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

• ChemBase ID: 284620
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1c(onc1c1ccc(cc1)Cl)C(N)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C(N)C
• InChI: InChI=1S/C10H10ClN3O/c1-6(12)10-13-9(14-15-10)7-2-4-8(11)5-3-7/h2-6H,12H2,1H3
• InChIKey: HNDBFFBSXOAWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915921-14-1
• MDL Number: MFCD08691835
• PubChem SID: 180670151
• PubChem CID: 17604855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7044473
• LogD (pH = 7.4): 2.2626011
• Log P: 2.53617
• Molar Refractivity: 69.1843 cm^3
• Polarizability: 22.801144 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%