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

• ChemBase ID: 53401
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c12c(OCO1)ccc(c2)CC(=O)NN
• Canonical SMILES: NNC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H10N2O3/c10-11-9(12)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5,10H2,(H,11,12)
• InChIKey: RUQXGTPXKXCQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14731-88-5
• MDL Number: MFCD08445398
• PubChem SID: 162058164
• PubChem CID: 11424102

CALCULATED PROPERTIES

• Acid pKa: 12.020472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12903582
• LogD (pH = 7.4): 0.13077736
• Log P: 0.13080926
• Molar Refractivity: 49.4388 cm^3
• Polarizability: 19.150513 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%