4-(2-amino-2-methylpropoxy)-1,2,5-oxadiazol-3-amine hydrochloride

• ChemBase ID: 30050
• Molecular Formular: C6H13ClN4O2
• Molecular Mass: 208.64602
• Monoisotopic Mass: 208.07270336
• SMILES: c1(c(non1)N)OCC(N)(C)C.Cl
• Canonical SMILES: Nc1nonc1OCC(N)(C)C.Cl
• InChI: InChI=1S/C6H12N4O2.ClH/c1-6(2,8)3-11-5-4(7)9-12-10-5;/h3,8H2,1-2H3,(H2,7,9);1H
• InChIKey: BTOVZBFIDFRSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-2-methylpropoxy)-1,2,5-oxadiazol-3-amine hydrochloride
• IUPAC Traditional name: 4-(2-amino-2-methylpropoxy)-1,2,5-oxadiazol-3-amine hydrochloride
• Synonyms: 4-(2-Amino-2-methyl-propoxy)-furazan-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD01221552
• PubChem SID: 160993357
• PubChem CID: 46736370

CALCULATED PROPERTIES

• Acid pKa: 11.966765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3435736
• LogD (pH = 7.4): -2.6141932
• Log P: -0.33542317
• Molar Refractivity: 45.226 cm^3
• Polarizability: 16.248447 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false