3-(3-chloropropanoyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase ID: 252754
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: C(=O)(NC(=O)CCCl)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: ClCCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H13ClN2O4/c13-4-3-11(16)15-12(17)14-8-1-2-9-10(7-8)19-6-5-18-9/h1-2,7H,3-6H2,(H2,14,15,16,17)
• InChIKey: SSBHNJHDGJPWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloropropanoyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC Traditional name: 3-(3-chloropropanoyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
• Synonyms: 3-chloro-N-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)carbonyl]propanamide

Database IDs

• MDL Number: MFCD09863266
• PubChem SID: 164308664
• PubChem CID: 25323419

CALCULATED PROPERTIES

• Molar Refractivity: 69.5736 cm^3
• Polarizability: 26.374338 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.569097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1535044
• LogD (pH = 7.4): 1.1532173
• Log P: 1.1535081

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%