hydrate methyl 2-(3,4-dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetate dihydrochloride

• ChemBase ID: 266106
• Molecular Formular: C13H22Cl4N2O3
• Molecular Mass: 396.13738
• Monoisotopic Mass: 394.03845329
• SMILES: c1(C(C(=O)OC)NCCN(C)C)cc(c(cc1)Cl)Cl.Cl.Cl.O
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)Cl)Cl)NCCN(C)C.O.Cl.Cl
• InChI: InChI=1S/C13H18Cl2N2O2.2ClH.H2O/c1-17(2)7-6-16-12(13(18)19-3)9-4-5-10(14)11(15)8-9;;;/h4-5,8,12,16H,6-7H2,1-3H3;2*1H;1H2
• InChIKey: YBCFQBIEJYXPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate methyl 2-(3,4-dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetate dihydrochloride
• IUPAC Traditional name: hydrate methyl 2-(3,4-dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetate dihydrochloride
• Synonyms: methyl 2-(3,4-dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetate hydrate dihydrochloride

Database IDs

• MDL Number: MFCD15209588
• PubChem SID: 164322016
• PubChem CID: 47002589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39623788
• LogD (pH = 7.4): 1.3228298
• Log P: 2.5941622
• Molar Refractivity: 77.5337 cm^3
• Polarizability: 30.826504 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.987

Product Information

• Purity: 95%