2-chloro-5-oxo-1-oxa-3-aza-2-ruthenacyclopentane-2,2,2-tricarbaldehyde

• ChemBase ID: 313227
• Molecular Formular: C5H6ClNO5Ru
• Molecular Mass: 296.62784
• Monoisotopic Mass: 296.89779898
• SMILES: [Ru]1(Cl)(C=O)(C=O)(C=O)OC(=O)CN1
• Canonical SMILES: O=C[Ru]1(Cl)(C=O)(C=O)NCC(=O)O1
• InChI: InChI=1S/C2H4NO2.3CHO.ClH.Ru/c3-1-2(4)5;3*1-2;;/h3H,1H2,(H,4,5);3*1H;1H;/q-1;;;;;+3/p-2
• InChIKey: UFCOEUVNSNXMDQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-oxo-1-oxa-3-aza-2-ruthenacyclopentane-2,2,2-tricarbaldehyde
• IUPAC Traditional name: 2-chloro-5-oxo-1-oxa-3-aza-2-ruthenacyclopentane-2,2,2-tricarbaldehyde
• Synonyms: CORM-3

Database IDs

• CAS Number: 475473-26-8

CALCULATED PROPERTIES

• Acid pKa: 15.035299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.38878
• LogD (pH = 7.4): -1.0980121
• Log P: -1.0927
• Molar Refractivity: 48.5311 cm^3
• Polarizability: 20.102806 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base