2-[2-(dimethylamino)ethoxy]benzoic acid

• ChemBase ID: 18359
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(C(=O)O)c(OCCN(C)C)cccc1
• Canonical SMILES: CN(CCOc1ccccc1C(=O)O)C
• InChI: InChI=1S/C11H15NO3/c1-12(2)7-8-15-10-6-4-3-5-9(10)11(13)14/h3-6H,7-8H2,1-2H3,(H,13,14)
• InChIKey: JZLYEZGHBQFRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethoxy]benzoic acid
• IUPAC Traditional name: 2-[2-(dimethylamino)ethoxy]benzoic acid
• Synonyms: 2-[2-(dimethylamino)ethoxy]benzoic acid; 2-(2-Dimethylamino-ethoxy)-benzoic acid; 2-Carboxy-beta-(dimethylamino)phenetole; 2-[2-(Dimethylamino)ethoxy]benzoic acid 95%

Database IDs

• CAS Number: 206261-66-7
• MDL Number: MFCD07801180
• PubChem SID: 160981666
• PubChem CID: 6484659

CALCULATED PROPERTIES

• Acid pKa: 3.6088085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2417735
• LogD (pH = 7.4): -1.2523984
• Log P: -1.2390616
• Molar Refractivity: 57.7965 cm^3
• Polarizability: 22.229156 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-109.5°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%