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

• ChemBase ID: 236265
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: c1(nc(no1)CC(C)C)c1c(ccc(c1)Cl)N
• Canonical SMILES: CC(Cc1noc(n1)c1cc(Cl)ccc1N)C
• InChI: InChI=1S/C12H14ClN3O/c1-7(2)5-11-15-12(17-16-11)9-6-8(13)3-4-10(9)14/h3-4,6-7H,5,14H2,1-2H3
• InChIKey: PXSJSKDPFLCWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11125528
• PubChem SID: 164292175
• PubChem CID: 29795084

CALCULATED PROPERTIES

• Acid pKa: 19.370987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5175657
• LogD (pH = 7.4): 3.5175939
• Log P: 3.5175943
• Molar Refractivity: 79.6818 cm^3
• Polarizability: 26.00802 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.17

Product Information

• Purity: 95%