5-chloro-2-[2-(dimethylamino)ethoxy]benzoic acid hydrochloride

• ChemBase ID: 285973
• Molecular Formular: C11H15Cl2NO3
• Molecular Mass: 280.1477
• Monoisotopic Mass: 279.04289871
• SMILES: c1(C(=O)O)c(ccc(c1)Cl)OCCN(C)C.Cl
• Canonical SMILES: CN(CCOc1ccc(cc1C(=O)O)Cl)C.Cl
• InChI: InChI=1S/C11H14ClNO3.ClH/c1-13(2)5-6-16-10-4-3-8(12)7-9(10)11(14)15;/h3-4,7H,5-6H2,1-2H3,(H,14,15);1H
• InChIKey: UFKOUBWRBFSEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[2-(dimethylamino)ethoxy]benzoic acid hydrochloride
• IUPAC Traditional name: 5-chloro-2-[2-(dimethylamino)ethoxy]benzoic acid hydrochloride
• Synonyms: 5-chloro-2-[2-(dimethylamino)ethoxy]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD21602679
• PubChem SID: 180671504
• PubChem CID: 72159565

CALCULATED PROPERTIES

• Acid pKa: 3.4095683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63678133
• LogD (pH = 7.4): -0.6494597
• Log P: -0.6352295
• Molar Refractivity: 62.6013 cm^3
• Polarizability: 24.13238 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.175

Product Information

• Purity: 95%