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

• ChemBase ID: 116392
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: o1c(nnc1Cc1cc(c(cc1)C)C)N
• Canonical SMILES: Nc1nnc(o1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C11H13N3O/c1-7-3-4-9(5-8(7)2)6-10-13-14-11(12)15-10/h3-5H,6H2,1-2H3,(H2,12,14)
• InChIKey: BZAJXXDOWLJHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631724
• PubChem SID: 162101065
• PubChem CID: 45496455

CALCULATED PROPERTIES

• Acid pKa: 12.764462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7942566
• LogD (pH = 7.4): 1.7942551
• Log P: 1.7942569
• Molar Refractivity: 60.4023 cm^3
• Polarizability: 21.461414 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.943

Product Information

• Purity: 95+%