(4S,9S)-14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12,14,16,22,24-octaene

• ChemBase ID: 148126
• Molecular Formular: C36H52CoN2O2
• Molecular Mass: 603.74348
• Monoisotopic Mass: 603.33607391
• SMILES: CC(c1cc(c2c(c1)/C=N\[C@@H]1[C@@H](/N=C\c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O[Co]O2)CCCC1)C(C)(C)C)(C)C
• Canonical SMILES: CC(c1cc2/C=N\[C@H]3CCCC[C@@H]3/N=C\c3c(O[Co]Oc2c(c1)C(C)(C)C)c(cc(c3)C(C)(C)C)C(C)(C)C)(C)C
• InChI: InChI=1S/C36H54N2O2.Co/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;/h17-22,29-30,39-40H,13-16H2,1-12H3;/q;+2/p-2/t29-,30-;/m0./s1
• InChIKey: ZFWPDJKMASHRPT-PNHSAAKESA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,9S)-14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.0^4,^9.0^1^2,^1^7]pentacosa-1(21),2,10,12,14,16,22,24-octaene
• IUPAC Traditional name: (4S,9S)-14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.0^4,^9.0^1^2,^1^7]pentacosa-1(21),2,10,12,14,16,22,24-octaene
• Synonyms: (S,S)-(+)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II); (S,S)-(+)-N,N′-双(3,5-二-叔丁基亚水杨基)-1,2-环己二胺钴(II)

Database IDs

• CAS Number: 188264-84-8
• MDL Number: MFCD01631278
• PubChem SID: 24871025; 162242303
• PubChem CID: 11104009

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.552323
• LogD (pH = 7.4): 11.11044
• Log P: 11.1242
• Molar Refractivity: 169.5026 cm^3
• Polarizability: 68.190674 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H332
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: [[[(CH3)3C]2C6H2-2-(O-)CH=N]2C6H10]Co

DETAILS

Sigma Aldrich - 474606

Application
Catalyst for the hydrolytic kinetic resolution of terminal epoxides1 and the enantioselective ring opening of meso epoxides.2
Packaging
1, 5, 25 g in glass bottle
Legal Information
Sold under license from Shasun Chemicals and Drugs Limited.