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

• ChemBase ID: 115804
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: o1c(nnc1CCC1CCCC1)N
• Canonical SMILES: Nc1nnc(o1)CCC1CCCC1
• InChI: InChI=1S/C9H15N3O/c10-9-12-11-8(13-9)6-5-7-3-1-2-4-7/h7H,1-6H2,(H2,10,12)
• InChIKey: IBIWZAMYAVMDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1016718-14-1
• MDL Number: MFCD09811768
• PubChem SID: 162101381
• PubChem CID: 20119796

CALCULATED PROPERTIES

• Acid pKa: 12.949698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2351775
• LogD (pH = 7.4): 1.2351769
• Log P: 1.235178
• Molar Refractivity: 51.3753 cm^3
• Polarizability: 18.686346 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.669

Product Information

• Purity: 95+%