2-(2H-1,3-benzodioxol-5-yloxy)propanehydrazide

• ChemBase ID: 27193
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: C(=O)(C(Oc1cc2c(OCO2)cc1)C)NN
• Canonical SMILES: NNC(=O)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C10H12N2O4/c1-6(10(13)12-11)16-7-2-3-8-9(4-7)15-5-14-8/h2-4,6H,5,11H2,1H3,(H,12,13)
• InChIKey: CUBAAXZFAYBIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)propanehydrazide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)propanehydrazide
• Synonyms: 2-(1,3-Benzodioxol-5-yloxy)propanohydrazide

Database IDs

• CAS Number: 588679-99-6
• MDL Number: MFCD03423127
• PubChem SID: 160990500
• PubChem CID: 3837498

CALCULATED PROPERTIES

• Acid pKa: 11.521123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38073877
• LogD (pH = 7.4): 0.38208985
• Log P: 0.38213727
• Molar Refractivity: 55.1729 cm^3
• Polarizability: 21.702682 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false