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

• ChemBase ID: 266105
• Molecular Formular: C12H20Cl4N2O3
• Molecular Mass: 382.1108
• Monoisotopic Mass: 380.02280323
• SMILES: c1(C(C(=O)O)NCCN(C)C)cc(c(cc1)Cl)Cl.Cl.Cl.O
• Canonical SMILES: CN(CCNC(c1ccc(c(c1)Cl)Cl)C(=O)O)C.O.Cl.Cl
• InChI: InChI=1S/C12H16Cl2N2O2.2ClH.H2O/c1-16(2)6-5-15-11(12(17)18)8-3-4-9(13)10(14)7-8;;;/h3-4,7,11,15H,5-6H2,1-2H3,(H,17,18);2*1H;1H2
• InChIKey: FJCGHTJGBATVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209587
• PubChem SID: 164322015
• PubChem CID: 47002587

CALCULATED PROPERTIES

• Acid pKa: 1.3857179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19252017
• LogD (pH = 7.4): -0.07685261
• Log P: -0.07651631
• Molar Refractivity: 72.7646 cm^3
• Polarizability: 28.749945 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%