2-(2H-1,3-benzodioxol-5-yl)quinoline-4-carbohydrazide

• ChemBase ID: 27265
• Molecular Formular: C17H13N3O3
• Molecular Mass: 307.30342
• Monoisotopic Mass: 307.09569129
• SMILES: c1(cc(nc2c1cccc2)c1cc2c(OCO2)cc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H13N3O3/c18-20-17(21)12-8-14(19-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)23-9-22-15/h1-8H,9,18H2,(H,20,21)
• InChIKey: FZJOXZSVDMHGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)quinoline-4-carbohydrazide
• Synonyms: 2-(1,3-Benzodioxol-5-yl)quinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD02244464
• PubChem SID: 160990572
• PubChem CID: 4403884

CALCULATED PROPERTIES

• Acid pKa: 14.735025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3404536
• LogD (pH = 7.4): 2.3413627
• Log P: 2.3413742
• Molar Refractivity: 84.0729 cm^3
• Polarizability: 34.62936 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false