2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide

• ChemBase ID: 251395
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(=O)(N(Cc1cc2c(OCCO2)cc1)C)CCl
• Canonical SMILES: ClCC(=O)N(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C12H14ClNO3/c1-14(12(15)7-13)8-9-2-3-10-11(6-9)17-5-4-16-10/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: IMYPPXSQYJGRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07690528
• PubChem SID: 164307305
• PubChem CID: 7131787

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1920133
• LogD (pH = 7.4): 1.1920133
• Log P: 1.1920133
• Molar Refractivity: 64.5825 cm^3
• Polarizability: 25.086193 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.503

Product Information

• Purity: 95%