bis(1-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine) hydrate dihydrochloride

• ChemBase ID: 144371
• Molecular Formular: C10H22Cl2N6O3
• Molecular Mass: 345.22608
• Monoisotopic Mass: 344.11304395
• SMILES: Cc1nc(on1)C(C)N.Cc1nc(on1)C(C)N.O.Cl.Cl
• Canonical SMILES: Cc1noc(n1)C(N)C.Cc1noc(n1)C(N)C.O.Cl.Cl
• InChI: InChI=1S/2C5H9N3O.2ClH.H2O/c2*1-3(6)5-7-4(2)8-9-5;;;/h2*3H,6H2,1-2H3;2*1H;1H2
• InChIKey: KXRDVFMOVICPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine) hydrate dihydrochloride
• IUPAC Traditional name: bis(1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine) hydrate dihydrochloride
• Synonyms: 1-(3-Methyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride hemihydrate

Database IDs

• MDL Number: MFCD18428106
• PubChem SID: 162238586
• PubChem CID: 53398966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7126082
• LogD (pH = 7.4): -0.14966737
• Log P: 0.12864229
• Molar Refractivity: 33.5928 cm^3
• Polarizability: 12.451118 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H22Cl2N6O3

DETAILS

Sigma Aldrich - CBR01046

Other Notes
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Legal Information
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