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

• ChemBase ID: 105599
• Molecular Formular: C12H18Cl3NO3
• Molecular Mass: 330.63522
• Monoisotopic Mass: 329.03522648
• SMILES: Cl.Cl.CN(C)CCOC(=O)COc1ccc(Cl)cc1
• Canonical SMILES: CN(CCOC(=O)COc1ccc(cc1)Cl)C.Cl.Cl
• InChI: InChI=1S/C12H16ClNO3.2ClH/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11;;/h3-6H,7-9H2,1-2H3;2*1H
• InChIKey: HFYXVXTXVOJWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate dihydrochloride
• IUPAC Traditional name: meclofenoxate dihydrochloride
• Synonyms: [4-Chlorophenoxy] acetic acid 2-[dimethylamino] ethyl ester; Meclofenoxate; CENTROPHENOXINE HYDROCHLORIDE

Database IDs

• CAS Number: 3685-84-5
• EC Number: 222-975-3
• PubChem SID: 162093632
• PubChem CID: 23615812

CALCULATED PROPERTIES

• 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
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 138.0-139.1°C

Safety Information

• Storage Condition: 0°C
• RTECS: AG0440000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02191500

Hydrochloride