(3-ethyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

• ChemBase ID: 38185
• Molecular Formular: C5H10ClN3O
• Molecular Mass: 163.6054
• Monoisotopic Mass: 163.05123964
• SMILES: n1c(noc1CN)CC.Cl
• Canonical SMILES: CCc1noc(n1)CN.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c1-2-4-7-5(3-6)9-8-4;/h2-3,6H2,1H3;1H
• InChIKey: LIXATVVMJBJFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-ethyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• Synonyms: [(3-Ethyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride; 1-(3-Ethyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD09864216
• PubChem SID: 161001492
• PubChem CID: 46737082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3664415
• LogD (pH = 7.4): 0.06996321
• Log P: 0.2531164
• Molar Refractivity: 33.7258 cm^3
• Polarizability: 12.45107 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C5H10ClN3O

DETAILS

Sigma Aldrich - CBR00747

Other Notes
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Legal Information
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