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

• ChemBase ID: 31884
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(oc(n1)CC)c1cc(N)ccc1
• Canonical SMILES: CCc1nnc(o1)c1cccc(c1)N
• InChI: InChI=1S/C10H11N3O/c1-2-9-12-13-10(14-9)7-4-3-5-8(11)6-7/h3-6H,2,11H2,1H3
• InChIKey: CYXGFCJDEIADQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-ethyl-1,3,4-oxadiazol-2-yl)aniline
• IUPAC Traditional name: 3-(5-ethyl-1,3,4-oxadiazol-2-yl)aniline
• Synonyms: 3-(5-Ethyl-[1,3,4]oxadiazol-2-yl)-phenylamine; 3-(5-ethyl-1,3,4-oxadiazol-2-yl)aniline

Database IDs

• MDL Number: MFCD11052290
• PubChem SID: 160995191
• PubChem CID: 17723775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9723212
• LogD (pH = 7.4): 0.97410756
• Log P: 0.9741304
• Molar Refractivity: 65.8532 cm^3
• Polarizability: 20.457325 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): 0.533

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%