2-(5-propyl-1,2,4-oxadiazol-3-yl)propan-2-amine hydrochloride

• ChemBase ID: 265568
• Molecular Formular: C8H16ClN3O
• Molecular Mass: 205.68514
• Monoisotopic Mass: 205.09818983
• SMILES: c1(nc(on1)CCC)C(N)(C)C.Cl
• Canonical SMILES: CCCc1onc(n1)C(N)(C)C.Cl
• InChI: InChI=1S/C8H15N3O.ClH/c1-4-5-6-10-7(11-12-6)8(2,3)9;/h4-5,9H2,1-3H3;1H
• InChIKey: ZXAJXYOPGIPAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-propyl-1,2,4-oxadiazol-3-yl)propan-2-amine hydrochloride
• IUPAC Traditional name: 2-(5-propyl-1,2,4-oxadiazol-3-yl)propan-2-amine hydrochloride
• Synonyms: 2-(5-propyl-1,2,4-oxadiazol-3-yl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD14705793
• PubChem SID: 164321478
• PubChem CID: 47002453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92331356
• LogD (pH = 7.4): 0.8027818
• Log P: 1.4667933
• Molar Refractivity: 47.534 cm^3
• Polarizability: 17.943092 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.481

Product Information

• Purity: 95%