2-[(2H-1,3-benzodioxol-5-yl)amino]acetohydrazide

• ChemBase ID: 77238
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: O1c2c(ccc(c2)NCC(=O)NN)OC1
• Canonical SMILES: NNC(=O)CNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H11N3O3/c10-12-9(13)4-11-6-1-2-7-8(3-6)15-5-14-7/h1-3,11H,4-5,10H2,(H,12,13)
• InChIKey: NYDCNKADRCHWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-yl)amino]acetohydrazide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylamino)acetohydrazide
• Synonyms: N-(1,3-Benzodioxol-5-yl)glycinehydrazide

Database IDs

• MDL Number: MFCD00098841
• PubChem SID: 162042111
• PubChem CID: 2824780

CALCULATED PROPERTIES

• Acid pKa: 12.01513
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5576278
• LogD (pH = 7.4): -0.5562054
• Log P: -0.5561776
• Molar Refractivity: 54.4096 cm^3
• Polarizability: 20.31491 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant