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

• ChemBase ID: 285815
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1c(c2c(cc(cc2)Cl)N)onc1C1CC1
• Canonical SMILES: Clc1ccc(c(c1)N)c1onc(n1)C1CC1
• InChI: InChI=1S/C11H10ClN3O/c12-7-3-4-8(9(13)5-7)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2,13H2
• InChIKey: DAUJDMVOVJWMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11114846
• PubChem SID: 180671346
• PubChem CID: 21661127

CALCULATED PROPERTIES

• Acid pKa: 18.890423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8556316
• LogD (pH = 7.4): 2.8556514
• Log P: 2.8556516
• Molar Refractivity: 73.3045 cm^3
• Polarizability: 23.468716 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%