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

• ChemBase ID: 235988
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: n1c(c2c(ccc(c2)Cl)N)onc1C(C)C
• Canonical SMILES: Clc1ccc(c(c1)c1onc(n1)C(C)C)N
• InChI: InChI=1S/C11H12ClN3O/c1-6(2)10-14-11(16-15-10)8-5-7(12)3-4-9(8)13/h3-6H,13H2,1-2H3
• InChIKey: BVIZGIREMGPFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11124605
• PubChem SID: 164291898
• PubChem CID: 29783348

CALCULATED PROPERTIES

• Acid pKa: 19.370035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3260596
• LogD (pH = 7.4): 3.3260856
• Log P: 3.3260858
• Molar Refractivity: 75.1067 cm^3
• Polarizability: 24.172256 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%