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

• ChemBase ID: 251764
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: N(C(=O)Nc1cc2c(OCCO2)cc1)C(=O)C(Cl)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NC(=O)C(Cl)C
• InChI: InChI=1S/C12H13ClN2O4/c1-7(13)11(16)15-12(17)14-8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6-7H,4-5H2,1H3,(H2,14,15,16,17)
• InChIKey: PPDQSTWHYLZZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802013
• PubChem SID: 164307674
• PubChem CID: 42920721

CALCULATED PROPERTIES

• Acid pKa: 9.895068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4852422
• LogD (pH = 7.4): 1.4838886
• Log P: 1.4852595
• Molar Refractivity: 69.3681 cm^3
• Polarizability: 26.377733 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.796

Product Information

• Purity: 95%