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

• ChemBase ID: 27171
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c12cc(OCC(=O)NN)ccc1OCO2
• Canonical SMILES: NNC(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H10N2O4/c10-11-9(12)4-13-6-1-2-7-8(3-6)15-5-14-7/h1-3H,4-5,10H2,(H,11,12)
• InChIKey: NRQLPJMIINRJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 588680-00-6
• MDL Number: MFCD03423116
• PubChem SID: 160990478
• PubChem CID: 3807600

CALCULATED PROPERTIES

• Acid pKa: 11.43585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1880462
• LogD (pH = 7.4): -0.18668117
• Log P: -0.18662699
• Molar Refractivity: 50.679 cm^3
• Polarizability: 19.878675 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