3-(2-aminoethoxy)-4-methyl-1,2,5-oxadiazole hydrochloride

• ChemBase ID: 144309
• Molecular Formular: C5H10ClN3O2
• Molecular Mass: 179.6048
• Monoisotopic Mass: 179.04615426
• SMILES: Cc1c(non1)OCCN.Cl
• Canonical SMILES: Cc1nonc1OCCN.Cl
• InChI: InChI=1S/C5H9N3O2.ClH/c1-4-5(8-10-7-4)9-3-2-6;/h2-3,6H2,1H3;1H
• InChIKey: UBEJRVGTZUPENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethoxy)-4-methyl-1,2,5-oxadiazole hydrochloride
• IUPAC Traditional name: 3-(2-aminoethoxy)-4-methyl-1,2,5-oxadiazole hydrochloride
• Synonyms: 2-[(4-Methyl-1,2,5-oxadiazol-3-yl)oxy]ethanamine monohydrochloride; {2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD13186181
• PubChem SID: 162238524
• PubChem CID: 53398974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6280289
• LogD (pH = 7.4): -2.5208466
• Log P: -0.6667363
• Molar Refractivity: 35.7466 cm^3
• Polarizability: 13.197469 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H10ClN3O2

DETAILS

Sigma Aldrich - CBR01059

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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