2-amino-N-[2-(2-aminoacetamido)ethyl]acetamide

• ChemBase ID: 167452
• Molecular Formular: C6H14N4O2
• Molecular Mass: 174.20096
• Monoisotopic Mass: 174.11167571
• SMILES: NCC(=O)NCCNC(=O)CN
• Canonical SMILES: NCC(=O)NCCNC(=O)CN
• InChI: InChI=1S/C6H14N4O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4,7-8H2,(H,9,11)(H,10,12)
• InChIKey: KRAFFEQXOLVGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(2-aminoacetamido)ethyl]acetamide
• IUPAC Traditional name: 2-amino-N-[2-(2-aminoacetamido)ethyl]acetamide
• Synonyms: N,N'-1,2-Ethanediyl-bis[2’,2’’-amino]acetamide Dihydrochloride; Diglycylethylenediamine, Dihydrochloride Salt

Database IDs

• CAS Number: 355115-87-6
• PubChem SID: 162261585
• PubChem CID: 4227871

CALCULATED PROPERTIES

• Polarizability: 17.311869 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.27096
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -8.619075
• LogD (pH = 7.4): -5.252747
• Log P: -3.6330092
• Molar Refractivity: 43.4756 cm^3

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >240°C dec.

Safety Information

• Storage Condition: -20°C Freezer