2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine

• ChemBase ID: 16935
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(c2ccccc2)nc(on1)CCN
• Canonical SMILES: NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C10H11N3O/c11-7-6-9-12-10(13-14-9)8-4-2-1-3-5-8/h1-5H,6-7,11H2
• InChIKey: FDRQQRWVLQQGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
• Synonyms: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine; 2-(3-Phenyl-[1,2,4]oxadiazol-5-yl)-ethylamine

Database IDs

• CAS Number: 805184-96-7
• MDL Number: MFCD06738204
• PubChem SID: 160980242
• PubChem CID: 3157458

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4456501
• LogD (pH = 7.4): -0.12748407
• Log P: 1.6382664
• Molar Refractivity: 64.585 cm^3
• Polarizability: 20.841667 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%