2-[(2-methoxyethyl)amino]acetic acid hydrochloride

• ChemBase ID: 275129
• Molecular Formular: C5H12ClNO3
• Molecular Mass: 169.60668
• Monoisotopic Mass: 169.05057093
• SMILES: C(=O)(O)CNCCOC.Cl
• Canonical SMILES: COCCNCC(=O)O.Cl
• InChI: InChI=1S/C5H11NO3.ClH/c1-9-3-2-6-4-5(7)8;/h6H,2-4H2,1H3,(H,7,8);1H
• InChIKey: XBCWQWKHOGWBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [(2-methoxyethyl)amino]acetic acid hydrochloride
• Synonyms: 2-[(2-methoxyethyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18917286
• PubChem SID: 164331039
• PubChem CID: 54593531

CALCULATED PROPERTIES

• Acid pKa: 1.9627628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2329154
• LogD (pH = 7.4): -3.2346642
• Log P: -3.2328951
• Molar Refractivity: 31.8215 cm^3
• Polarizability: 12.749567 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): -2.353

Product Information

• Purity: 95%