ethyl 2-amino(2-13C)acetate hydrochloride

• ChemBase ID: 169759
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 140.57335484
• Monoisotopic Mass: 140.04336108
• SMILES: C(=O)([13CH2]N)OCC.Cl
• Canonical SMILES: CCOC(=O)[13CH2]N.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-2-7-4(6)3-5;/h2-3,5H2,1H3;1H/i3+1
• InChIKey: TXTWXQXDMWILOF-FJUFCODESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino(2-^1^3C)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-amino(2-^1^3C)acetate hydrochloride
• Synonyms: (2-Ethoxy-2-oxoethyl)ammonium-2-13C Chloride; Aminoacetic Acid-2-13C Ethyl Ester Hydrochloride; Ethyl 2-Aminoacetate-2-13C Hydrochloride; Ethyl Aminoacetate-2-13C Hydrochloride; Ethyl Glycinate-2-13C Hydrochloride; Glycine-2-13C Ethyl Ester Monohydrochloride; Glycine-2-13C Ethyl Ester Hydrochloride

Database IDs

• CAS Number: 58420-91-0
• PubChem SID: 162263891
• PubChem CID: 71317148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2299333
• LogD (pH = 7.4): -0.8175299
• Log P: -0.64477354
• Molar Refractivity: 25.5211 cm^3
• Polarizability: 10.418138 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - G625227

A labelled Glycine (G615990) ester used as parakeratosis inhibitor and external composition for skin.

REFERENCES

• Pucci, B., et al.: Eur. Polymer J., 26, 731 (1990)