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

• ChemBase ID: 268989
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: o1c(nnc1CCC(C)C)N
• Canonical SMILES: CC(CCc1nnc(o1)N)C
• InChI: InChI=1S/C7H13N3O/c1-5(2)3-4-6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10)
• InChIKey: ALBHVGCSKFERBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11170349
• PubChem SID: 164324899
• PubChem CID: 28780018

CALCULATED PROPERTIES

• Acid pKa: 12.949849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80976605
• LogD (pH = 7.4): 0.80976546
• Log P: 0.8097666
• Molar Refractivity: 43.9755 cm^3
• Polarizability: 15.739765 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%