2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide

• ChemBase ID: 250421
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: O1c2c(OCC1CN(C(=O)CCl)C)cccc2
• Canonical SMILES: ClCC(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C12H14ClNO3/c1-14(12(15)6-13)7-9-8-16-10-4-2-3-5-11(10)17-9/h2-5,9H,6-8H2,1H3
• InChIKey: AOANLOBGYDEGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide
• Synonyms: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD07348597
• PubChem SID: 164306331
• PubChem CID: 16226763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3290281
• LogD (pH = 7.4): 1.3290281
• Log P: 1.3290281
• Molar Refractivity: 63.7291 cm^3
• Polarizability: 25.09067 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 2.047

Product Information

• Purity: 95%