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

• ChemBase ID: 24110
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1(c(cccc1)C(=O)O)OCCN(C)C.Cl
• Canonical SMILES: CN(CCOc1ccccc1C(=O)O)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/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);1H
• InChIKey: XBGOEQNXBNEWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997650
• PubChem SID: 160987417
• PubChem CID: 45791390

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: 144 - 146°C
• Hydrophobicity(logP): -0.578

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%