ethyl 2-amino(1,2-13C2)acetate hydrochloride

• ChemBase ID: 135946
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 142.55941857
• Monoisotopic Mass: 142.04375081
• SMILES: CCO[13C](=O)[13CH2][15NH2].Cl
• Canonical SMILES: CCO[13C](=O)[13CH2][15NH2].Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-2-7-4(6)3-5;/h2-3,5H2,1H3;1H/i3+1,4+1,5+1
• InChIKey: TXTWXQXDMWILOF-XNBXTRTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino(1,2-^1^3C₂)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-amino(1,2-^1^3C₂)acetate hydrochloride
• Synonyms: Ethyl glycinate-13C2,15N hydrochloride; Glycine-13C2,15N ethyl ester hydrochloride; 甘氨酸乙酯-13C2,15N 盐酸盐; 甘氨酸-13C2,15N 乙酯 盐酸盐

Database IDs

• MDL Number: MFCD08702862
• PubChem SID: 162230217
• PubChem CID: 71309506

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

• Melting Point: 145-146 °C(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 142.53 by atom % calculation
• Linear Formula: H215N13CH213COOCH2CH3·HCl

DETAILS

Sigma Aldrich - 608165

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.