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

• ChemBase ID: 172578
• Molecular Formular: C12H17Cl2NO3
• Molecular Mass: 294.17428
• Monoisotopic Mass: 293.05854877
• SMILES: c1c(ccc(c1)OCC(=O)OCCN(C)C)Cl.Cl
• Canonical SMILES: CN(CCOC(=O)COc1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C12H16ClNO3.ClH/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11;/h3-6H,7-9H2,1-2H3;1H
• InChIKey: FIVHOHCAXWQPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate hydrochloride
• IUPAC Traditional name: meclofenoxate hydrochloride
• Synonyms: 2-(4-Chlorophenoxy)acetic Acid 2-(Dimethylamino)ethyl Ester Hydrochloride; 2-(Dimethylamino)ethyl (p-Chlorophenoxy)acetate Hydrochloride; Acefen; Acephen; Brenal; Cellative; Centrophenoxine; Centrophenoxine Hydrochloride; Cerutil; Dimethylaminoethyl 4-Clorophenoxyacetate Hydrochloride; Dimethylaminoethyl p-chlorophenoxyacetate Hydrochloride; Helfergin; Lucidril; Lucidryl Hydrochloride; Marucotol; Meclophenoxate Hydrochloride; Methocynal; Proserout; Meclofenoxate Hydrochloride; 2-(dimethylamino)ethyl (4-chlorophenoxy)acetate hydrochloride

Database IDs

• CAS Number: 3685-84-5
• MDL Number: MFCD00012533
• PubChem SID: 164228488
• PubChem CID: 19379

CALCULATED PROPERTIES

• 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
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.75567794

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 133-137°C; 135 - 137°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M202770

Meclofenoxate is a cerebral stimulant. Also, Meclofenoxate is used as plant growth regulator.

REFERENCES

• Liang, A., et al.: Anal. Chim. Acta., 530, 131 (2005)
• Dong, L., et al.: Microchim. Acta, 159, 49 (2005)
• Nehru, B., et al.: Brain Res., 1201, 122 (2005)