18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,4(9),5,7,10,12(17),13,15,22,24-undecaene hydrate

• ChemBase ID: 146065
• Molecular Formular: C20H16CoN2O3
• Molecular Mass: 391.28584
• Monoisotopic Mass: 391.04928738
• SMILES: c1cc2c(cc1)O[Co]Oc1c(cccc1)/C=N\c1c(cccc1)/N=C\2.O
• Canonical SMILES: c1ccc2c(c1)/C=N\c1ccccc1/N=C\c1c(O[Co]O2)cccc1.O
• InChI: InChI=1S/C20H16N2O2.Co.H2O/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;;/h1-14,23-24H;;1H2/q;+2;/p-2
• InChIKey: VGUIELJMIJWGQX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.0^4,^9.0^1^2,^1^7]pentacosa-1(21),2,4(9),5,7,10,12(17),13,15,22,24-undecaene hydrate
• IUPAC Traditional name: 18,20-dioxa-3,10-diaza-19-cobaltatetracyclo[19.4.0.0^4,^9.0^1^2,^1^7]pentacosa-1(21),2,4(9),5,7,10,12(17),13,15,22,24-undecaene hydrate
• Synonyms: [[2,2′-[1,2-Phenylenebis[(nitrilo-κN)methylidyne]]bis[phenolato-κO]](2-)]cobalt monohydrate; N,N′-Bis(salicylidene)-1,2-phenylenediaminocobalt(II) monohydrate; N,N′-二(亚水杨基)-1,2-苯二氨基钴(II) 一水合物

Database IDs

• CAS Number: 207124-69-4
• MDL Number: MFCD00167219
• PubChem SID: 162240264; 24861338
• PubChem CID: 16212272

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3371964
• LogD (pH = 7.4): 4.3372
• Log P: 4.3372
• Molar Refractivity: 98.2502 cm^3
• Polarizability: 38.280712 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H4[N=CHC6H4-2-(O-)]2Co · H2O

DETAILS

Sigma Aldrich - 345652

Packaging
5 g in glass bottle