[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine

• ChemBase ID: 239068
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(onc1CN)c1c(C)cccc1
• Canonical SMILES: NCc1noc(n1)c1ccccc1C
• InChI: InChI=1S/C10H11N3O/c1-7-4-2-3-5-8(7)10-12-9(6-11)13-14-10/h2-5H,6,11H2,1H3
• InChIKey: WTVJKHOCADMMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
• IUPAC Traditional name: [5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
• Synonyms: [5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine

Database IDs

• MDL Number: MFCD07364466
• PubChem SID: 164294978
• PubChem CID: 17604967

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0013312357
• LogD (pH = 7.4): 1.6127664
• Log P: 1.9472929
• Molar Refractivity: 64.801 cm^3
• Polarizability: 20.84413 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.743

Product Information

• Purity: 95%