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

• ChemBase ID: 34514
• Molecular Formular: C7H14ClN3O
• Molecular Mass: 191.65856
• Monoisotopic Mass: 191.08253976
• SMILES: o1nc(nc1CN)C(C)(C)C.Cl
• Canonical SMILES: NCc1onc(n1)C(C)(C)C.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c1-7(2,3)6-9-5(4-8)11-10-6;/h4,8H2,1-3H3;1H
• InChIKey: SVGZQFPLGHIYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-tert-butyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-tert-butyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• Synonyms: (3-tert-Butyl-1,2,4-oxadiazol-5-yl)methylamine hydrochloride; 1-(3-tert-Butyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD12027099
• PubChem SID: 160997821
• PubChem CID: 46736960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23780307
• LogD (pH = 7.4): 1.1972833
• Log P: 1.3796921
• Molar Refractivity: 42.8013 cm^3
• Polarizability: 16.108854 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): C7H14ClN3O

DETAILS

Sigma Aldrich - CBR00841

Other Notes
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Legal Information
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