2,3-dihydro-1,4-benzodioxine-2-carbohydrazide

• ChemBase ID: 87714
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: O1C(COc2c1cccc2)C(=O)NN
• Canonical SMILES: NNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C9H10N2O3/c10-11-9(12)8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5,10H2,(H,11,12)
• InChIKey: MKOUZUYLZSZHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
• Synonyms: 1,4-Benzodioxan-2-carbohydrazide; 2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid hydrazide

Database IDs

• CAS Number: 90557-92-9
• MDL Number: MFCD00174272
• PubChem SID: 162074754
• PubChem CID: 235329

CALCULATED PROPERTIES

• Acid pKa: 11.158283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07151553
• LogD (pH = 7.4): 0.07280845
• Log P: 0.07289963
• Molar Refractivity: 49.1516 cm^3
• Polarizability: 19.156212 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.163

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%