4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase ID: 236272
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: c1(nc(no1)CCOC)c1c(ccc(c1)Cl)N
• Canonical SMILES: COCCc1noc(n1)c1cc(Cl)ccc1N
• InChI: InChI=1S/C11H12ClN3O2/c1-16-5-4-10-14-11(17-15-10)8-6-7(12)2-3-9(8)13/h2-3,6H,4-5,13H2,1H3
• InChIKey: HPCLCNRYVMODLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
• IUPAC Traditional name: 4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
• Synonyms: 4-chloro-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline

Database IDs

• MDL Number: MFCD13484927
• PubChem SID: 164292182
• PubChem CID: 61412286

CALCULATED PROPERTIES

• Acid pKa: 19.369268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.10164
• LogD (pH = 7.4): 2.1016645
• Log P: 2.101665
• Molar Refractivity: 77.0581 cm^3
• Polarizability: 24.897808 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%