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

• ChemBase ID: 115799
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: o1c(nnc1N)C1CCC(CC1)CCCC
• Canonical SMILES: CCCCC1CCC(CC1)c1nnc(o1)N
• InChI: InChI=1S/C12H21N3O/c1-2-3-4-9-5-7-10(8-6-9)11-14-15-12(13)16-11/h9-10H,2-8H2,1H3,(H2,13,15)
• InChIKey: PFDHQDQYXGVUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00652825
• PubChem SID: 162100695
• PubChem CID: 20112425

CALCULATED PROPERTIES

• Acid pKa: 12.8633995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6673012
• LogD (pH = 7.4): 2.6673002
• Log P: 2.6673017
• Molar Refractivity: 65.1518 cm^3
• Polarizability: 24.19003 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.923

Product Information

• Purity: 95+%