N-(6-chloro-1-hydroxy-2,3,9-trimethyl-5,7-dioxa-1,4,8-triaza-6-cobaltaundeca-1,3,8-trien-10-ylidene)hydroxylamine; pyridine

• ChemBase ID: 147880
• Molecular Formular: C13H19ClCoN5O4
• Molecular Mass: 403.70726
• Monoisotopic Mass: 403.04575179
• SMILES: C/C(=N\O)/C(=N/O[Co](Cl)O/N=C(/C(=N/O)/C)\C)/C.c1ccncc1
• Canonical SMILES: c1cccnc1.O/N=C(/C(=N/O[Co](O/N=C(/C(=N/O)/C)\C)Cl)/C)\C
• InChI: InChI=1S/C5H5N.2C4H8N2O2.ClH.Co/c1-2-4-6-5-3-1;2*1-3(5-7)4(2)6-8;;/h1-5H;2*7-8H,1-2H3;1H;/q;;;;+3/p-3
• InChIKey: CKWAWSVVCRVWHW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-1-hydroxy-2,3,9-trimethyl-5,7-dioxa-1,4,8-triaza-6-cobaltaundeca-1,3,8-trien-10-ylidene)hydroxylamine; pyridine
• IUPAC Traditional name: N-(6-chloro-1-hydroxy-2,3,9-trimethyl-5,7-dioxa-1,4,8-triaza-6-cobaltaundeca-1,3,8-trien-10-ylidene)hydroxylamine; pyridine
• Synonyms: Chloro(pyridine)cobaloxime(III); NSC 175756; Chloro(pyridine)bis(dimethylglyoximato)cobalt(III); 氯(吡啶)钴肟

Database IDs

• CAS Number: 23295-32-1
• MDL Number: MFCD00075236
• PubChem SID: 24860975

CALCULATED PROPERTIES

• Acid pKa: 6.89352
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.0337446
• LogD (pH = 7.4): 2.2271218
• Log P: 3.0513
• Molar Refractivity: 62.0759 cm^3
• Polarizability: 26.847343 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C13H19ClCoN5O4

DETAILS

Sigma Aldrich - 341630

Packaging
5 g in glass bottle
Application
Catalyst for:
• Photocatalytic H2 generation from water under visible light1
• Doetz benzannulation reaction2
• Proton electroreduction reactions3
• Radical heterocyclization reactions4
• Preparation of Mannich base analogues5