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

• ChemBase ID: 285826
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: n1c(noc1C)C(N)CC.Cl
• Canonical SMILES: CCC(c1noc(n1)C)N.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-3-5(7)6-8-4(2)10-9-6;/h5H,3,7H2,1-2H3;1H
• InChIKey: CPZSHCRPSALGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602643
• PubChem SID: 180671357
• PubChem CID: 14024497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6204407
• LogD (pH = 7.4): 0.08482804
• Log P: 0.6218513
• Molar Refractivity: 38.1168 cm^3
• Polarizability: 14.278729 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.447

Product Information

• Purity: 95%