3-[2-(dimethylamino)ethoxy]benzoic acid hydrochloride

• ChemBase ID: 31569
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(=O)(c1cc(OCCN(C)C)ccc1)O.Cl
• Canonical SMILES: CN(CCOc1cccc(c1)C(=O)O)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-12(2)6-7-15-10-5-3-4-9(8-10)11(13)14;/h3-5,8H,6-7H2,1-2H3,(H,13,14);1H
• InChIKey: IQMGRJNSUXOZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethoxy]benzoic acid hydrochloride
• IUPAC Traditional name: 3-[2-(dimethylamino)ethoxy]benzoic acid hydrochloride
• Synonyms: 3-(2-Dimethylamino-ethoxy)-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD11506590
• PubChem SID: 160994876
• PubChem CID: 46736519

CALCULATED PROPERTIES

• Acid pKa: 3.7921724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2435513
• LogD (pH = 7.4): -1.2515255
• Log P: -1.2392045
• Molar Refractivity: 57.7965 cm^3
• Polarizability: 22.226961 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