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

• ChemBase ID: 236607
• Molecular Formular: C6H14ClNO3
• Molecular Mass: 183.63326
• Monoisotopic Mass: 183.06622099
• SMILES: C(=O)(O)COCCN(C)C.Cl
• Canonical SMILES: CN(CCOCC(=O)O)C.Cl
• InChI: InChI=1S/C6H13NO3.ClH/c1-7(2)3-4-10-5-6(8)9;/h3-5H2,1-2H3,(H,8,9);1H
• InChIKey: QNEOGFGMDSVMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196610
• PubChem SID: 164292517
• PubChem CID: 71755743

CALCULATED PROPERTIES

• Acid pKa: 3.9881265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1176877
• LogD (pH = 7.4): -3.118908
• Log P: -3.110602
• Molar Refractivity: 37.1162 cm^3
• Polarizability: 14.570952 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -2.248

Product Information

• Purity: 95%