5-[(naphthalen-2-yloxy)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115797
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: o1c(nnc1COc1cc2c(cc1)cccc2)N
• Canonical SMILES: Nc1nnc(o1)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H11N3O2/c14-13-16-15-12(18-13)8-17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H2,14,16)
• InChIKey: YGPJWTMEQOEURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(naphthalen-2-yloxy)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[(naphthalen-2-yloxy)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[(2-naphthyloxy)methyl]-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 21521-03-9
• MDL Number: MFCD09880572
• PubChem SID: 162100694
• PubChem CID: 10331906

CALCULATED PROPERTIES

• Acid pKa: 11.507273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4394542
• LogD (pH = 7.4): 1.4394227
• Log P: 1.4394547
• Molar Refractivity: 68.0103 cm^3
• Polarizability: 26.178501 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.267

Product Information

• Purity: 95+%