5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 117854
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: o1c(nnc1CC(C)(C)C)N
• Canonical SMILES: CC(Cc1nnc(o1)N)(C)C
• InChI: InChI=1S/C7H13N3O/c1-7(2,3)4-5-9-10-6(8)11-5/h4H2,1-3H3,(H2,8,10)
• InChIKey: ZMJAXKZCBXJOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-neopentyl-1,3,4-oxadiazol-2-amine; 5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1016513-12-4
• MDL Number: MFCD09802647
• PubChem SID: 162089715
• PubChem CID: 20118180

CALCULATED PROPERTIES

• Acid pKa: 12.915052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6652445
• LogD (pH = 7.4): 0.6652438
• Log P: 0.66524506
• Molar Refractivity: 43.8496 cm^3
• Polarizability: 15.739646 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.236
• Hydrophobicity(logP): 1.105

Product Information

• Purity: 95%; 95+%