2-(3,5-dichlorophenyl)-2-(ethylamino)acetic acid hydrochloride

• ChemBase ID: 241804
• Molecular Formular: C10H12Cl3NO2
• Molecular Mass: 284.56678
• Monoisotopic Mass: 282.99336167
• SMILES: c1(C(C(=O)O)NCC)cc(cc(c1)Cl)Cl.Cl
• Canonical SMILES: CCNC(c1cc(Cl)cc(c1)Cl)C(=O)O.Cl
• InChI: InChI=1S/C10H11Cl2NO2.ClH/c1-2-13-9(10(14)15)6-3-7(11)5-8(12)4-6;/h3-5,9,13H,2H2,1H3,(H,14,15);1H
• InChIKey: PRTWXOYRQRZBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-2-(ethylamino)acetic acid hydrochloride
• IUPAC Traditional name: (3,5-dichlorophenyl)(ethylamino)acetic acid hydrochloride
• Synonyms: 2-(3,5-dichlorophenyl)-2-(ethylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22565930
• PubChem SID: 164297714
• PubChem CID: 71756882

CALCULATED PROPERTIES

• Acid pKa: 1.0591942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31501603
• LogD (pH = 7.4): 0.3117408
• Log P: 0.31501657
• Molar Refractivity: 59.4941 cm^3
• Polarizability: 23.537601 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%