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Kryptofix 222

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Name

Kryptofix 222

EINECS 245-962-4
CAS No. 23978-09-8 Density 1.11 g/cm3
PSA 61.86000 LogP -0.40700
Solubility soluble in water Melting Point 68-71 °C(lit.)
Formula C18H36N2O6 Boiling Point 513.1 °C at 760 mmHg
Molecular Weight 376.494 Flash Point 144.2 °C
Transport Information N/A Appearance Colourless crystals
Safety 26-36-36/37/39 Risk Codes 36/37/38-22
Molecular Structure Molecular Structure of 23978-09-8 (Kryptofix 222) Hazard Symbols IrritantXi,HarmfulXn
Synonyms

2,2,2-Crypt;2,2,2-Cryptand;2,2,2-Cryptate;Crypt-2,2,2;Cryptand 222;Cryptand C 222;Cryptate 222;Cryptating agent 222;Cryptofix 222;K 222;Kryptand 222;Kryptofix 222;NSC 264495;

Article Data 27

Kryptofix 222 Specification

The Ligand 222, with the CAS registry number 23978-09-8, is also known as 13,16,21,24-Hexaoxa-1,10-diazabicyclo-(8,8,8)-hexacosane. It belongs to the product categories of FDG Chemicals; Azacrown Ethers; Crown Ethers; Functional Materials; Macrocycles for Host-Guest Chemistry; Crown EthersStable Isotopes; Chelation/Complexation Compounds; PET; Synthetic Reagents. Its EINECS registry number is 245-962-4. This chemical's molecular formula is C18H36N2O6 and molecular weight is 376.49. Its IUPAC name is called 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane. The product should be stored at temperature of 2-8 °C. This chemical is colourless crystals which can be used for spinning polyester filament, pulling film, manufacturing bottle, etc.

Physical properties of Ligand 222: (1)ACD/LogP: -1.34; (2)ACD/LogD (pH 5.5): -4.1; (3)ACD/LogD (pH 7.4): -1.58; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 2.57; (8)#H bond acceptors: 8; (9)#H bond donors: 0; (10)Index of Refraction: 1.502; (11)Molar Refractivity: 99.52 cm3; (12)Molar Volume: 336.8 cm3; (13)Surface Tension: 43.8 dyne/cm; (14)Density: 1.11 g/cm3; (15)Flash Point: 144.2 °C; (16)Enthalpy of Vaporization: 78.44 kJ/mol; (17)Boiling Point: 513.1 °C at 760 mmHg; (18)Vapour Pressure: 1.22E-10 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,2-bis-[2-(toluene-4-sulfonyloxy)-ethoxy]-ethane and 2,2'-ethane-1,2-diyldioxy-bis-ethylamine. This reaction will need reagent Na2CO3 and solvent acetonitrile. The reaction time is 7 days. The yield is about 36%.

Uses of Ligand 222: it can be used to produce potassium 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane picrate at temperature of 25 °C. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1COCCOCCN2CCOCCOCCN1CCOCCOCC2
(2)InChI: InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2
(3)InChIKey: AUFVJZSDSXXFOI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 153mg/kg (153mg/kg)   Toxicology and Applied Pharmacology. Vol. 41, Pg. 113, 1977.
mouse LD50 intravenous 32mg/kg (32mg/kg)   Toxicology and Applied Pharmacology. Vol. 41, Pg. 113, 1977.
rat LD50 intraperitoneal 110mg/kg (110mg/kg)   Toxicology and Applied Pharmacology. Vol. 41, Pg. 113, 1977.
rat LD50 intravenous 35mg/kg (35mg/kg)   Toxicology and Applied Pharmacology. Vol. 41, Pg. 113, 1977.

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