ethyl 4-[2-azido(2H4)ethoxy]-3-oxobutanoate

• ChemBase ID: 168416
• Molecular Formular: C8H13N3O4
• Molecular Mass: 215.20652
• Monoisotopic Mass: 215.09060591
• SMILES: C(COCC(=O)CC(=O)OCC)N=[N+]=[N-]
• Canonical SMILES: CCOC(=O)CC(=O)COCCN=[N+]=[N-]
• InChI: InChI=1S/C8H13N3O4/c1-2-15-8(13)5-7(12)6-14-4-3-10-11-9/h2-6H2,1H3
• InChIKey: KTVPZBURNBMJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-azido(^2H₄)ethoxy]-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-[2-azido(^2H₄)ethoxy]-3-oxobutanoate
• Synonyms: 4-(2-Azidoethoxy)-3-oxo-butanoic Acid Ethyl Ester-d4; 4-(2-Azidoethoxy)-3-oxobutanoic Acid Ethyl Ester-d4; Ethyl (2-Azidoethoxy-d4)acetoacetate

Database IDs

• CAS Number: 1189691-91-5
• PubChem SID: 162262548
• PubChem CID: 45039187

CALCULATED PROPERTIES

• Acid pKa: 9.932465
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5766028
• LogD (pH = 7.4): 0.57534707
• Log P: 0.69066447
• Molar Refractivity: 51.0948 cm^3
• Polarizability: 19.446518 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate; Methanol
• Apperance: Yellow Oil