5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116390
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: o1c(nnc1Cc1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)Cc1nnc(o1)N
• InChI: InChI=1S/C11H13N3O/c1-2-8-3-5-9(6-4-8)7-10-13-14-11(12)15-10/h3-6H,2,7H2,1H3,(H2,12,14)
• InChIKey: HVPQGHLNUROCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631722
• PubChem SID: 162101011
• PubChem CID: 45496453

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7254025
• Log P: 1.7254041
• Molar Refractivity: 59.9621 cm^3
• Polarizability: 21.536669 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.764613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7254038

PROPERTIES

Physical Property

• Partition Coefficient: 3.085

Product Information

• Purity: 95+%