ethyl 2-(2-aminoacetamido)acetate hydrochloride

• ChemBase ID: 102484
• Molecular Formular: C6H13ClN2O3
• Molecular Mass: 196.63202
• Monoisotopic Mass: 196.06146997
• SMILES: Cl.CCOC(=O)CNC(=O)CN
• Canonical SMILES: CCOC(=O)CNC(=O)CN.Cl
• InChI: InChI=1S/C6H12N2O3.ClH/c1-2-11-6(10)4-8-5(9)3-7;/h2-4,7H2,1H3,(H,8,9);1H
• InChIKey: DNIFIBGXDGNBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-aminoacetamido)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(2-aminoacetamido)acetate hydrochloride
• Synonyms: GLYCYLGLYCINE ETHYL ESTER HYDROCHLORIDE; Gly-Gly ethyl ester hydrochloride; Ethyl 2-(2-aminoacetamido)acetate hydrochloride

Database IDs

• CAS Number: 2087-41-4; 627-74-7
• MDL Number: MFCD00039057
• PubChem SID: 162091222
• PubChem CID: 2827263

CALCULATED PROPERTIES

• Acid pKa: 12.478626
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2427645
• LogD (pH = 7.4): -2.5595636
• Log P: -1.7500567
• Molar Refractivity: 38.3246 cm^3
• Polarizability: 15.367597 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-146°C

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C6H12N2O3 · HCl

DETAILS

MP Biomedicals - 02101860

Hydrochloride
Crystalline