4-[2-(dimethylamino)ethoxy]benzoic acid

• ChemBase ID: 18762
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(c1ccc(cc1)OCCN(C)C)O
• Canonical SMILES: CN(CCOc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H15NO3/c1-12(2)7-8-15-10-5-3-9(4-6-10)11(13)14/h3-6H,7-8H2,1-2H3,(H,13,14)
• InChIKey: MVUIARKPLKVQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(dimethylamino)ethoxy]benzoic acid
• Synonyms: 4-(2-(dimethylamino)ethoxy)benzoic acid; 4-(2-Dimethylamino-ethoxy)-benzoic acid

Database IDs

• CAS Number: 150798-78-0
• MDL Number: MFCD08144701
• PubChem SID: 160982069
• PubChem CID: 6486619

CALCULATED PROPERTIES

• Acid pKa: 4.2901545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2521198
• LogD (pH = 7.4): -1.2453825
• Log P: -1.2370205
• Molar Refractivity: 57.7965 cm^3
• Polarizability: 22.226427 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%