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

• ChemBase ID: 232167
• Molecular Formular: C11H10ClNO4
• Molecular Mass: 255.6544
• Monoisotopic Mass: 255.02983549
• SMILES: C1(C(=O)NC(=O)CCl)Oc2c(OC1)cccc2
• Canonical SMILES: ClCC(=O)NC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C11H10ClNO4/c12-5-10(14)13-11(15)9-6-16-7-3-1-2-4-8(7)17-9/h1-4,9H,5-6H2,(H,13,14,15)
• InChIKey: LCDIJIZNMXRADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-(2-chloroacetyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid (2-chloro-acetyl)-amide

Database IDs

• MDL Number: MFCD04606912
• PubChem SID: 164288077
• PubChem CID: 3853964

CALCULATED PROPERTIES

• Acid pKa: 10.071335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8953159
• LogD (pH = 7.4): 0.8944107
• Log P: 0.89532745
• Molar Refractivity: 58.9866 cm^3
• Polarizability: 23.405584 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.295

Product Information

• Purity: 95%