5-(4-tert-butylphenoxymethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116063
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: o1c(nnc1COc1ccc(C(C)(C)C)cc1)N
• Canonical SMILES: CC(c1ccc(cc1)OCc1nnc(o1)N)(C)C
• InChI: InChI=1S/C13H17N3O2/c1-13(2,3)9-4-6-10(7-5-9)17-8-11-15-16-12(14)18-11/h4-7H,8H2,1-3H3,(H2,14,16)
• InChIKey: WKLHGBZSFIJFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenoxymethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-tert-butylphenoxymethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11108472
• PubChem SID: 162101435
• PubChem CID: 33744256

CALCULATED PROPERTIES

• Acid pKa: 11.507273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9950337
• LogD (pH = 7.4): 1.9950023
• Log P: 1.9950342
• Molar Refractivity: 70.226 cm^3
• Polarizability: 25.982397 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.507

Product Information

• Purity: 95+%