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

• ChemBase ID: 118302
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: n1c(noc1CN)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1noc(n1)CN
• InChI: InChI=1S/C11H13N3O3/c1-15-8-2-4-9(5-3-8)16-7-10-13-11(6-12)17-14-10/h2-5H,6-7,12H2,1H3
• InChIKey: VNRBHBXNTIOSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methoxyphenoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC Traditional name: [3-(4-methoxyphenoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine
• Synonyms: ({3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD16660415
• PubChem SID: 162090053
• PubChem CID: 28351781

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7017329
• LogD (pH = 7.4): 0.7207308
• Log P: 0.8962018
• Molar Refractivity: 61.5242 cm^3
• Polarizability: 23.473568 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.61

Product Information

• Purity: 95+%
• Salt Data: HCl