3-(2-chloroacetyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)urea

• ChemBase ID: 234606
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: N(C(=O)NCC1Oc2c(OC1)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C12H13ClN2O4/c13-5-11(16)15-12(17)14-6-8-7-18-9-3-1-2-4-10(9)19-8/h1-4,8H,5-7H2,(H2,14,15,16,17)
• InChIKey: SLCSYJWESAGGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)urea
• Synonyms: 2-chloro-N-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD06335112
• PubChem SID: 164290516
• PubChem CID: 3835515

CALCULATED PROPERTIES

• Acid pKa: 10.48839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76041037
• LogD (pH = 7.4): 0.76006466
• Log P: 0.7604148
• Molar Refractivity: 67.075 cm^3
• Polarizability: 26.390245 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.007

Product Information

• Purity: 95%