N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide

• ChemBase ID: 237224
• Molecular Formular: C11H11ClN2O4
• Molecular Mass: 270.66904
• Monoisotopic Mass: 270.04073452
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C11H11ClN2O4/c12-5-10(15)13-14-11(16)9-6-17-7-3-1-2-4-8(7)18-9/h1-4,9H,5-6H2,(H,13,15)(H,14,16)
• InChIKey: IGMNAYRFVQTWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide
• Synonyms: N'-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-2-carbohydrazide

Database IDs

• MDL Number: MFCD06655071
• PubChem SID: 164293134
• PubChem CID: 3749974

CALCULATED PROPERTIES

• Acid pKa: 7.610393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31429836
• LogD (pH = 7.4): 0.13805921
• Log P: 0.31726977
• Molar Refractivity: 62.2866 cm^3
• Polarizability: 24.571514 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.08

Product Information

• Purity: 95%