2H-1,3-benzodioxole-5-carbohydrazide

• ChemBase ID: 8560
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H8N2O3/c9-10-8(11)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H,10,11)
• InChIKey: RAXBGBHBUFGWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-carbohydrazide
• IUPAC Traditional name: 2H-1,3-benzodioxole-5-carbohydrazide
• Synonyms: 1,3-benzodioxole-5-carbohydrazide; 1,3-Benzodioxole-5-carboxylic acid hydrazide; 3,4-(Methylenedioxy)benzhydrazide; Piperonylic acid hydrazide; 3,4-Methylenedioxybenzhydrazide; 3,4-亚甲二氧基苯酰肼

Database IDs

• CAS Number: 22026-39-7
• MDL Number: MFCD00060505
• PubChem SID: 160971867
• PubChem CID: 89158

CALCULATED PROPERTIES

• Acid pKa: 14.053314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14975081
• LogD (pH = 7.4): 0.15063255
• Log P: 0.15064389
• Molar Refractivity: 45.3874 cm^3
• Polarizability: 17.11831 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174°C; 176-178°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%