1-(2H-1,3-benzodioxol-5-yl)-3-(3-chloropropanoyl)urea

• ChemBase ID: 252755
• Molecular Formular: C11H11ClN2O4
• Molecular Mass: 270.66904
• Monoisotopic Mass: 270.04073452
• SMILES: C(=O)(NC(=O)CCCl)Nc1cc2c(OCO2)cc1
• Canonical SMILES: ClCCC(=O)NC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H11ClN2O4/c12-4-3-10(15)14-11(16)13-7-1-2-8-9(5-7)18-6-17-8/h1-2,5H,3-4,6H2,(H2,13,14,15,16)
• InChIKey: PHTWPEKCGKJOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-(3-chloropropanoyl)urea
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-(3-chloropropanoyl)urea
• Synonyms: N-[(1,3-benzodioxol-5-ylamino)carbonyl]-3-chloropropanamide

Database IDs

• MDL Number: MFCD09802037
• PubChem SID: 164308665
• PubChem CID: 25323420

CALCULATED PROPERTIES

• Acid pKa: 10.568796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2636054
• LogD (pH = 7.4): 1.2633181
• Log P: 1.2636089
• Molar Refractivity: 64.3831 cm^3
• Polarizability: 24.553715 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%