2-(propan-2-yloxy)butanehydrazide hydrochloride

• ChemBase ID: 21908
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: C(=O)(C(OC(C)C)CC)NN.Cl
• Canonical SMILES: CCC(C(=O)NN)OC(C)C.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-4-6(7(10)9-8)11-5(2)3;/h5-6H,4,8H2,1-3H3,(H,9,10);1H
• InChIKey: CNVMOMYUJOHBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)butanehydrazide hydrochloride
• IUPAC Traditional name: 2-isopropoxybutanehydrazide hydrochloride
• Synonyms: 2-Isopropoxybutanohydrazide hydrochloride

Database IDs

• MDL Number: MFCD08727982
• PubChem SID: 160985215
• PubChem CID: 16641327

CALCULATED PROPERTIES

• Acid pKa: 12.813833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36156896
• LogD (pH = 7.4): 0.3637545
• Log P: 0.36378404
• Molar Refractivity: 43.5887 cm^3
• Polarizability: 16.969986 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false