(5-benzyl-1,3,4-oxadiazol-2-yl)methanamine

• ChemBase ID: 53229
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1cccc(c1)Cc1nnc(o1)CN
• Canonical SMILES: NCc1nnc(o1)Cc1ccccc1
• InChI: InChI=1S/C10H11N3O/c11-7-10-13-12-9(14-10)6-8-4-2-1-3-5-8/h1-5H,6-7,11H2
• InChIKey: PDBPEHJDTFADTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-benzyl-1,3,4-oxadiazol-2-yl)methanamine
• IUPAC Traditional name: (5-benzyl-1,3,4-oxadiazol-2-yl)methanamine
• Synonyms: (5-Benzyl-1,3,4-oxadiazol-2-yl)methanamine

Database IDs

• CAS Number: 933756-55-9
• MDL Number: MFCD09883724
• PubChem SID: 162057992
• PubChem CID: 24254451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5566031
• LogD (pH = 7.4): -0.092544526
• Log P: 0.111024976
• Molar Refractivity: 53.9466 cm^3
• Polarizability: 20.155603 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: 95%