16-methyl-2,4-dioxa-12,16,20-triaza-3-cobaltatricyclo[20.4.0.05,10]hexacosa-1(22),5(10),6,8,11,20,23,25-octaene

• ChemBase ID: 145218
• Molecular Formular: C21H25CoN3O2
• Molecular Mass: 410.3753
• Monoisotopic Mass: 410.12787206
• SMILES: CN1CCC/N=C/c2c(cccc2)O[Co]Oc2c(cccc2)/C=N/CCC1
• Canonical SMILES: CN1CCC/N=C/c2ccccc2O[Co]Oc2c(/C=N/CCC1)cccc2
• InChI: InChI=1S/C21H27N3O2.Co/c1-24(14-6-12-22-16-18-8-2-4-10-20(18)25)15-7-13-23-17-19-9-3-5-11-21(19)26;/h2-5,8-11,16-17,25-26H,6-7,12-15H2,1H3;/q;+2/p-2
• InChIKey: BJSFADUIUGJFKX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-methyl-2,4-dioxa-12,16,20-triaza-3-cobaltatricyclo[20.4.0.0^5,^1^0]hexacosa-1(22),5(10),6,8,11,20,23,25-octaene
• IUPAC Traditional name: 16-methyl-2,4-dioxa-12,16,20-triaza-3-cobaltatricyclo[20.4.0.0^5,^1^0]hexacosa-1(22),5(10),6,8,11,20,23,25-octaene
• Synonyms: [[α,α′-[(Methylimino)bis(trimethylenenitrilo)]di-o-cresolato](2-)]cobalt; [[2,2′-[(Methylimino-κN)bis[3,1-propanediyl(nitrilo-κN)methylidyne]]bis[phenolato-κO]](2-)]cobalt; Bis(salicylideniminato-3-propyl)methylaminocobalt(II); 二(亚水杨基亚胺酸根-3-丙基)甲基氨基钴(II)

Database IDs

• CAS Number: 15391-24-9
• MDL Number: MFCD00134174
• PubChem SID: 24862151; 162239428
• PubChem CID: 14202022

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.57944214
• LogD (pH = 7.4): 1.228469
• Log P: 3.4393
• Molar Refractivity: 106.5055 cm^3
• Polarizability: 43.145084 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-292 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3N[(CH2)3N=CHC6H4-2-(O)]2Co

DETAILS

Sigma Aldrich - 360155

Packaging
5 g in glass bottle
Application
Catalyst for:
• Biomimetic coupled catalytic system1
• Cobalt-Schiff base complex catalyzed oxidation of para-substituted phenolics2
• Allylation, oxidation3,4, and oxidative cleavages5
• Oxidative carbonylation of phenol6