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

• ChemBase ID: 116388
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: o1c(nnc1Cc1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)Cc1nnc(o1)N
• InChI: InChI=1S/C10H11N3O/c1-7-2-4-8(5-3-7)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: ZTXKJBOGRBCZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205996
• PubChem SID: 162101520
• PubChem CID: 43152407

CALCULATED PROPERTIES

• Acid pKa: 12.764832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2808352
• LogD (pH = 7.4): 1.2808337
• Log P: 1.2808355
• Molar Refractivity: 55.3611 cm^3
• Polarizability: 19.700382 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.61

Product Information

• Purity: 95+%