ethyl 2-amino-2-(2H3)methyl(2H3)propanoate hydrochloride

• ChemBase ID: 168405
• 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-(^2H₃)methyl(^2H₃)propanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-2-(^2H₃)methyl(^2H₃)propanoate hydrochloride
• Synonyms: 2-Methylalanine-d6 Ethyl Ester Hydrochloride; Ethyl α-Aminoisobutyrate-d6 Hydrochloride; α-Aminoisobutyric-d6 Acid Ethyl Ester Hydrochloride; α-Methylalanine-d6 Ethyl Ester Hydrochloride; Ethyl 2-Amino-2-methyl-1-propionate-d6 Hydrochloride

Database IDs

• CAS Number: 1189862-01-8
• PubChem SID: 162262537
• PubChem CID: 46781525

CALCULATED PROPERTIES

• 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
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Pale-Yellow Solid
• Melting Point: 151-153°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E898857

A labelled 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)