N-(2H-1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethylacetamide

• ChemBase ID: 251467
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)CC)CCl
• Canonical SMILES: CCN(C(=O)CCl)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H14ClNO3/c1-2-14(12(15)6-13)7-9-3-4-10-11(5-9)17-8-16-10/h3-5H,2,6-8H2,1H3
• InChIKey: JJXKYXRXJWSELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethylacetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethylacetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethylacetamide

Database IDs

• MDL Number: MFCD07838435
• PubChem SID: 164307377
• PubChem CID: 7131791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6589222
• LogD (pH = 7.4): 1.6589222
• Log P: 1.6589222
• Molar Refractivity: 64.1406 cm^3
• Polarizability: 25.083683 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 199°C
• Hydrophobicity(logP): 1.673

Product Information

• Purity: 95%