methyl (2S)-2-aminobutanoate hydrochloride

• ChemBase ID: 159882
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: CC[C@@H](C(=O)OC)N.Cl
• Canonical SMILES: CC[C@@H](C(=O)OC)N.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-3-4(6)5(7)8-2;/h4H,3,6H2,1-2H3;1H/t4-;/m0./s1
• InChIKey: AHAQQEGUPULIOZ-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-aminobutanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-aminobutanoate hydrochloride
• Synonyms: (S)-2-Amino-butanoic Acid Methyl Ester Hydrochloride; L-α-Aminobutyric Acid Methyl Ester Hydrochloride; (S)-2-Aminobutanoic Acid Methyl Ester Hydrochloride; L-2-Aminobutyric Acid Methyl Ester Hydrochloride

Database IDs

• CAS Number: 56545-22-3
• PubChem SID: 162254017
• PubChem CID: 71313169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7908843
• LogD (pH = 7.4): -0.214194
• Log P: 0.08970514
• Molar Refractivity: 29.7904 cm^3
• Polarizability: 12.24825 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A602940

Intermediate in the preparation of Ergonovine (E597800) derivatives.

REFERENCES

• Beck, H., et al.: Bioorg. Med. Chem. Lett., 18, 1037 (2008)