N-methyl-3-phenyl-1,2,4-oxadiazol-5-amine

• ChemBase ID: 268560
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(noc1NC)c1ccccc1
• Canonical SMILES: CNc1onc(n1)c1ccccc1
• InChI: InChI=1S/C9H9N3O/c1-10-9-11-8(12-13-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,12)
• InChIKey: ASCRDDKMHIKBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-phenyl-1,2,4-oxadiazol-5-amine
• IUPAC Traditional name: N-methyl-3-phenyl-1,2,4-oxadiazol-5-amine
• Synonyms: N-methyl-3-phenyl-1,2,4-oxadiazol-5-amine

Database IDs

• MDL Number: MFCD06796176
• PubChem SID: 164324470
• PubChem CID: 12728457

CALCULATED PROPERTIES

• Acid pKa: 11.614184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.393405
• LogD (pH = 7.4): 2.3933814
• Log P: 2.3934069
• Molar Refractivity: 61.7523 cm^3
• Polarizability: 18.68686 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.394

Product Information

• Purity: 95%