N-(2H-1,3-benzodioxol-5-yl)-2-(2-chloroacetamido)benzamide

• ChemBase ID: 232224
• Molecular Formular: C16H13ClN2O4
• Molecular Mass: 332.73842
• Monoisotopic Mass: 332.05638459
• SMILES: C(=O)(c1c(NC(=O)CCl)cccc1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H13ClN2O4/c17-8-15(20)19-12-4-2-1-3-11(12)16(21)18-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,21)(H,19,20)
• InChIKey: NYZGTUCQLQLOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-(2-chloroacetamido)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-(2-chloroacetamido)benzamide
• Synonyms: N-Benzo[1,3]dioxol-5-yl-2-(2-chloro-acetylamino)-benzamide

Database IDs

• MDL Number: MFCD04621459
• PubChem SID: 164288134
• PubChem CID: 2393470

CALCULATED PROPERTIES

• Acid pKa: 11.038656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.463417
• LogD (pH = 7.4): 2.4633234
• Log P: 2.4634182
• Molar Refractivity: 86.9746 cm^3
• Polarizability: 32.178593 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.534

Product Information

• Purity: 95%