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

• ChemBase ID: 16980
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(c2ccccc2)nc(on1)CNC
• Canonical SMILES: CNCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C10H11N3O/c1-11-7-9-12-10(13-14-9)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3
• InChIKey: OFCUVBMUUAYSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC Traditional name: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• Synonyms: N-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine; Methyl-(3-phenyl-[1,2,4]oxadiazol-5-ylmethyl)-amine

Database IDs

• CAS Number: 55983-96-5
• MDL Number: MFCD06738894
• PubChem SID: 160980287
• PubChem CID: 3157487

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06263011
• LogD (pH = 7.4): 1.5327017
• Log P: 1.8393869
• Molar Refractivity: 64.6602 cm^3
• Polarizability: 20.920364 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%