2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 244913
• Molecular Formular: C15H14ClNO3S
• Molecular Mass: 323.79456
• Monoisotopic Mass: 323.03829199
• SMILES: N(c1cc2c(OCCO2)cc1)(C(=O)CCl)Cc1sccc1
• Canonical SMILES: ClCC(=O)N(c1ccc2c(c1)OCCO2)Cc1cccs1
• InChI: InChI=1S/C15H14ClNO3S/c16-9-15(18)17(10-12-2-1-7-21-12)11-3-4-13-14(8-11)20-6-5-19-13/h1-4,7-8H,5-6,9-10H2
• InChIKey: QBKUPJQFZWCFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: 2-chloro-N-2,3-dihydro-1,4-benzodioxin-6-yl-N-(thien-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD06382867
• PubChem SID: 164300823
• PubChem CID: 4961817

CALCULATED PROPERTIES

• Acid pKa: 16.752296
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7628531
• LogD (pH = 7.4): 2.7628531
• Log P: 2.7628531
• Molar Refractivity: 81.25 cm^3
• Polarizability: 31.492414 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.054

Product Information

• Purity: 95%