2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate

• ChemBase ID: 130310
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: Clc1ccc(OCC(=O)OCCN(C)C)cc1
• Canonical SMILES: CN(CCOC(=O)COc1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3
• InChIKey: XZTYGFHCIAKPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate
• IUPAC Traditional name: meclofenoxate
• Synonyms: Meclofenoxate

Database IDs

• CAS Number: 51-68-3
• PubChem SID: 162224589
• PubChem CID: 4039
• ATC CODE: N06BX01
• KEGG ID: D00993
• Unique Ingredient Identifier: C76QQ2I0RG
• Wikipedia Title: Meclofenoxate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.75567794
• LogD (pH = 7.4): 1.0057756
• Log P: 2.0621412
• Molar Refractivity: 66.1988 cm^3
• Polarizability: 26.2314 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true