Basic Information | Post buying leads | Suppliers | Cas Database |
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 | Hazard Symbols | Xi,Xn | |
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 |
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. |