3-[(2-methoxyethyl)(methyl)amino]propanoic acid hydrochloride

• ChemBase ID: 33325
• Molecular Formular: C7H16ClNO3
• Molecular Mass: 197.65984
• Monoisotopic Mass: 197.08187106
• SMILES: C(=O)(CCN(CCOC)C)O.Cl
• Canonical SMILES: COCCN(CCC(=O)O)C.Cl
• InChI: InChI=1S/C7H15NO3.ClH/c1-8(5-6-11-2)4-3-7(9)10;/h3-6H2,1-2H3,(H,9,10);1H
• InChIKey: DDYHVYYQZMFPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethyl)(methyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(2-methoxyethyl)(methyl)amino]propanoic acid hydrochloride
• Synonyms: 3-[(2-Methoxyethyl)(methyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11696440
• PubChem SID: 160996632
• PubChem CID: 44118483

CALCULATED PROPERTIES

• Acid pKa: 3.7854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.874482
• LogD (pH = 7.4): -2.8745866
• Log P: -2.8699753
• Molar Refractivity: 41.8156 cm^3
• Polarizability: 16.397003 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false