2-chloro-4-(3-ethyl-1,2,4-oxadiazol-5-yl)aniline

• ChemBase ID: 249182
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1c(onc1CC)c1cc(c(cc1)N)Cl
• Canonical SMILES: CCc1noc(n1)c1ccc(c(c1)Cl)N
• InChI: InChI=1S/C10H10ClN3O/c1-2-9-13-10(15-14-9)6-3-4-8(12)7(11)5-6/h3-5H,2,12H2,1H3
• InChIKey: AQYZXBKKFJDHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20296388
• PubChem SID: 164305092
• PubChem CID: 64318624

CALCULATED PROPERTIES

• Acid pKa: 18.73822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.789408
• LogD (pH = 7.4): 2.7894242
• Log P: 2.7894244
• Molar Refractivity: 70.5322 cm^3
• Polarizability: 22.348743 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%