3-(2-chloroacetyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea

• ChemBase ID: 250095
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: C(=O)(NC(=O)CCl)Nc1cc2c(OCCCO2)cc1
• Canonical SMILES: ClCC(=O)NC(=O)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C12H13ClN2O4/c13-7-11(16)15-12(17)14-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6H,1,4-5,7H2,(H2,14,15,16,17)
• InChIKey: MONUWPFXMLUCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
• Synonyms: 2-chloro-N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)carbonyl]acetamide

Database IDs

• MDL Number: MFCD07339184
• PubChem SID: 164306005
• PubChem CID: 7130654

CALCULATED PROPERTIES

• Acid pKa: 9.925745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97643894
• LogD (pH = 7.4): 0.97517747
• Log P: 0.97645503
• Molar Refractivity: 69.7396 cm^3
• Polarizability: 26.377018 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%