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

• ChemBase ID: 56234
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1nc(oc1N)CCC
• Canonical SMILES: CCCc1nnc(o1)N
• InChI: InChI=1S/C5H9N3O/c1-2-3-4-7-8-5(6)9-4/h2-3H2,1H3,(H2,6,8)
• InChIKey: ONPGEOZWSJOTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: 5-Propyl-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 69741-89-5
• MDL Number: MFCD09261278
• PubChem SID: 162060997
• PubChem CID: 234309

CALCULATED PROPERTIES

• Acid pKa: 12.953638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.078177944
• LogD (pH = 7.4): 0.07817768
• Log P: 0.07817883
• Molar Refractivity: 34.8259 cm^3
• Polarizability: 12.090527 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.479
• Hydrophobicity(logP): 0.307

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%