2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline

• ChemBase ID: 235776
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: n1c(c2c(ccc(c2)Cl)N)onc1C(C)(C)C
• Canonical SMILES: Clc1ccc(c(c1)c1onc(n1)C(C)(C)C)N
• InChI: InChI=1S/C12H14ClN3O/c1-12(2,3)11-15-10(17-16-11)8-6-7(13)4-5-9(8)14/h4-6H,14H2,1-3H3
• InChIKey: HXSWXMQNZRDLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
• IUPAC Traditional name: 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
• Synonyms: 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline

Database IDs

• MDL Number: MFCD11119615
• PubChem SID: 164291686
• PubChem CID: 29269319

CALCULATED PROPERTIES

• Acid pKa: 19.36867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9159718
• LogD (pH = 7.4): 3.9159997
• Log P: 3.9160001
• Molar Refractivity: 79.6077 cm^3
• Polarizability: 26.00769 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.04

Product Information

• Purity: 95%