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

• ChemBase ID: 18331
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(noc1CN)Cc1ccccc1
• Canonical SMILES: NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C10H11N3O/c11-7-10-12-9(13-14-10)6-8-4-2-1-3-5-8/h1-5H,6-7,11H2
• InChIKey: GQASRVLTKCPNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876715-43-4
• MDL Number: MFCD07801111
• PubChem SID: 160981638
• PubChem CID: 6484110

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.20654501
• LogD (pH = 7.4): 1.2281021
• Log P: 1.4102639
• Molar Refractivity: 53.8208 cm^3
• Polarizability: 20.156122 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.283

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%