2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase ID: 62509
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H12ClNO3/c1-7(12)11(14)13-8-2-3-9-10(6-8)16-5-4-15-9/h2-3,6-7H,4-5H2,1H3,(H,13,14)
• InChIKey: PJGWNKJMXNUHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• Synonyms: 2-Chloro-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-propionamide

Database IDs

• MDL Number: MFCD03987982
• PubChem SID: 162028248
• PubChem CID: 3863970

CALCULATED PROPERTIES

• Acid pKa: 13.434311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8301967
• LogD (pH = 7.4): 1.8301964
• Log P: 1.8301967
• Molar Refractivity: 61.1255 cm^3
• Polarizability: 23.251122 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.319

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%