ethyl 2-amino-2-methylpropanoate hydrochloride

• ChemBase ID: 168404
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(OC(=O)C(N)(C)C)C.Cl
• Canonical SMILES: CCOC(=O)C(N)(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4-9-5(8)6(2,3)7;/h4,7H2,1-3H3;1H
• InChIKey: YREPHXXOTHNLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-methylpropanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-2-methylpropanoate hydrochloride
• Synonyms: 2-Methylalanine Ethyl Ester Hydrochloride; Ethyl α-Aminoisobutyrate Hydrochloride; α-Aminoisobutyric Acid Ethyl Ester Hydrochloride; α-Methylalanine Ethyl Ester Hydrochloride; Ethyl 2-Amino-2-methyl-1-propionate Hydrochloride; ethyl 2-amino-2-methylpropanoate hydrochloride

Database IDs

• CAS Number: 17288-15-2
• MDL Number: MFCD06809830
• PubChem SID: 162262536
• PubChem CID: 22343822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6939633
• LogD (pH = 7.4): -0.051751483
• Log P: 0.35675657
• Molar Refractivity: 34.7283 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%; 97%

DETAILS

Toronto Research Chemicals - E898855

An amino acid derivative used in pharmaceutical compositions.

REFERENCES

• Kamandi, E., et al.: Arch. Pharmaz., 308, 135 (1975)
• Fidock, D., et al.: Mol. Cell, 6, 861 (1975)