5-{[4-(propan-2-yl)phenyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116389
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: o1c(nnc1Cc1ccc(cc1)C(C)C)N
• Canonical SMILES: CC(c1ccc(cc1)Cc1nnc(o1)N)C
• InChI: InChI=1S/C12H15N3O/c1-8(2)10-5-3-9(4-6-10)7-11-14-15-12(13)16-11/h3-6,8H,7H2,1-2H3,(H2,13,15)
• InChIKey: NKPLIYIQCGQQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(propan-2-yl)phenyl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[(4-isopropylphenyl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(4-isopropylbenzyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD16653005
• PubChem SID: 162101905
• PubChem CID: 45496452

CALCULATED PROPERTIES

• Acid pKa: 12.764398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.012423
• LogD (pH = 7.4): 2.0124216
• Log P: 2.0124233
• Molar Refractivity: 64.5107 cm^3
• Polarizability: 23.374323 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.455

Product Information

• Purity: 95+%