N-(2H-1,3-benzodioxol-5-yl)-3-chloropropanamide

• ChemBase ID: 252721
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c12cc(NC(=O)CCCl)ccc1OCO2
• Canonical SMILES: ClCCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10ClNO3/c11-4-3-10(13)12-7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3-4,6H2,(H,12,13)
• InChIKey: PMZCNFYSDCOWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-chloropropanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-chloropropanamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-chloropropanamide

Database IDs

• MDL Number: MFCD01124602
• PubChem SID: 164308631
• PubChem CID: 1581246

CALCULATED PROPERTIES

• Acid pKa: 14.166758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6085461
• LogD (pH = 7.4): 1.6085461
• Log P: 1.6085461
• Molar Refractivity: 56.1405 cm^3
• Polarizability: 21.420513 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.41

Product Information

• Purity: 95%