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

• ChemBase ID: 259675
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: c1(nonc1CCC)N
• Canonical SMILES: CCCc1nonc1N
• InChI: InChI=1S/C5H9N3O/c1-2-3-4-5(6)8-9-7-4/h2-3H2,1H3,(H2,6,8)
• InChIKey: JYMNMNWIWJSHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11184681
• PubChem SID: 164315585
• PubChem CID: 28890569

CALCULATED PROPERTIES

• Acid pKa: 14.391953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60409725
• LogD (pH = 7.4): 0.6040973
• Log P: 0.60409737
• Molar Refractivity: 35.2619 cm^3
• Polarizability: 12.086321 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 1.092

Product Information

• Purity: 95%