4-[2-(diethylamino)ethoxy]benzoic acid hydrochloride

• ChemBase ID: 260032
• Molecular Formular: C13H20ClNO3
• Molecular Mass: 273.7558
• Monoisotopic Mass: 273.11317119
• SMILES: C(=O)(c1ccc(cc1)OCCN(CC)CC)O.Cl
• Canonical SMILES: CCN(CCOc1ccc(cc1)C(=O)O)CC.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-3-14(4-2)9-10-17-12-7-5-11(6-8-12)13(15)16;/h5-8H,3-4,9-10H2,1-2H3,(H,15,16);1H
• InChIKey: SOEBUSCNBNZIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(diethylamino)ethoxy]benzoic acid hydrochloride
• IUPAC Traditional name: 4-[2-(diethylamino)ethoxy]benzoic acid hydrochloride
• Synonyms: 4-[2-(diethylamino)ethoxy]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197102
• PubChem SID: 164315942
• PubChem CID: 42937492

CALCULATED PROPERTIES

• Acid pKa: 4.2916536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5445849
• LogD (pH = 7.4): -0.52747965
• Log P: -0.5253597
• Molar Refractivity: 67.2937 cm^3
• Polarizability: 25.90334 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.91

Product Information

• Purity: 95%