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

• ChemBase ID: 307256
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(noc1CN)c1ccc(cc1)C
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C10H11N3O/c1-7-2-4-8(5-3-7)10-12-9(6-11)14-13-10/h2-5H,6,11H2,1H3
• InChIKey: XDCYNMWXLOAGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890324-74-0
• MDL Number: MFCD07087661

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33588544
• LogD (pH = 7.4): 1.7670666
• Log P: 1.9472929
• Molar Refractivity: 64.9268 cm^3
• Polarizability: 20.841389 Å^3
• Polar Surface Area: 64.94 Å^2

PROPERTIES

Product Information

• Purity: 98%