3-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine hydrochloride

• ChemBase ID: 38200
• Molecular Formular: C9H12ClN5O
• Molecular Mass: 241.67748
• Monoisotopic Mass: 241.07303771
• SMILES: c1(onc(n1)c1nccnc1)CCCN.Cl
• Canonical SMILES: NCCCc1onc(n1)c1cnccn1.Cl
• InChI: InChI=1S/C9H11N5O.ClH/c10-3-1-2-8-13-9(14-15-8)7-6-11-4-5-12-7;/h4-6H,1-3,10H2;1H
• InChIKey: KSXFGKBTXXZBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028484
• PubChem SID: 161001507
• PubChem CID: 46737083

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.360751
• LogD (pH = 7.4): -2.7072408
• Log P: -0.16785513
• Molar Refractivity: 64.6542 cm^3
• Polarizability: 20.933886 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false