5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 258822
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: o1c(nnc1Cc1c2c(ccc1)cccc2)N
• Canonical SMILES: Nc1nnc(o1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C13H11N3O/c14-13-16-15-12(17-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,14,16)
• InChIKey: MHVBKEOAWZXBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD02671875
• PubChem SID: 164314732
• PubChem CID: 356893

CALCULATED PROPERTIES

• Acid pKa: 12.747269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7568905
• LogD (pH = 7.4): 1.7568891
• Log P: 1.7568909
• Molar Refractivity: 66.7701 cm^3
• Polarizability: 25.435621 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.321

Product Information

• Purity: 95%