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

• ChemBase ID: 247899
• Molecular Formular: C7H16ClNO3
• Molecular Mass: 197.65984
• Monoisotopic Mass: 197.08187106
• SMILES: C(=O)(C(NCCOC)(C)C)O.Cl
• Canonical SMILES: COCCNC(C(=O)O)(C)C.Cl
• InChI: InChI=1S/C7H15NO3.ClH/c1-7(2,6(9)10)8-4-5-11-3;/h8H,4-5H2,1-3H3,(H,9,10);1H
• InChIKey: PYRXCBBMHJHGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303809
• PubChem CID: 71758331

CALCULATED PROPERTIES

• Acid pKa: 2.0813887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2315137
• LogD (pH = 7.4): -2.2325993
• Log P: -2.2314534
• Molar Refractivity: 41.0287 cm^3
• Polarizability: 16.397003 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.666

Product Information

• Purity: 95%