5-benzyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118150
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: o1c(nnc1Cc1ccccc1)N
• Canonical SMILES: Nc1nnc(o1)Cc1ccccc1
• InChI: InChI=1S/C9H9N3O/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
• InChIKey: UEHXUDSFIIVUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-benzyl-1,3,4-oxadiazol-2-amine
• Synonyms: 5-benzyl-1,3,4-oxadiazol-2-amine; 5-BENZYL-1,3,4-OXADIAZOL-2-YLAMINE

Database IDs

• CAS Number: 31803-00-6
• MDL Number: MFCD00159750
• PubChem SID: 162090026
• PubChem CID: 2756634

CALCULATED PROPERTIES

• Acid pKa: 12.762066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7674138
• LogD (pH = 7.4): 0.76741236
• Log P: 0.76741415
• Molar Refractivity: 50.3199 cm^3
• Polarizability: 17.94036 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.312

Product Information

• Purity: 95+%; 98%