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31364-42-8

Basic Information
CAS No.: 31364-42-8
Name: KRYPTOFIX(R) 221
Article Data: 13
Molecular Structure:
Molecular Structure of 31364-42-8 (KRYPTOFIX(R) 221)
Formula: C16H32N2O5
Molecular Weight: 332.44
Synonyms: 2,2,1-Cryptand;2,2,1-Cryptate;4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane;Cryptand 221;Cryptate 221;Cryptofix 221;Kryptofix 221;NSC 321059;
EINECS: 250-592-1
Density: 1.11 g/cm3
Boiling Point: 465.4 °C at 760 mmHg
Flash Point: 133.7 °C
Solubility: Miscible with water.
Safety: 23-24/25
PSA: 52.63000
LogP: -0.42360
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  • 31364-42-8            C16H32N2O5                KRYPTOFIX(R) 221

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    KRYPTOFIX(R) 221 Basic information Product Name: KRYPTOFIX(R) 221

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  • K221

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Specification

The Cryptating agent 221 is an organic compound with the formula C16H32N2O5. The IUPAC name of this chemical is 4,7,13,16,21-pentaoxa-1,10-diazabicyclo[8.8.5]tricosane. With the CAS registry number 31364-42-8 and EINECS 250-592-1, it is also named as 2,2,1-Cryptand. The product's category is FDG Chemicals. It is liquid which shoud avoid oxidate. When using it, people should not breathe vapour and avoid contact with skin and eyes. Additionally, this chemical should be sealed in the container and stored in the cool and dry place. People should ensure that the workplace has well-ventilated equipment

The other characteristics of Cryptating agent 221 can be summarized as: (1)ACD/LogP: -1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.82; (4)ACD/LogD (pH 7.4): -1.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3.04; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.63 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 88.52 cm3; (15)Molar Volume: 298.4 cm3; (16)Surface Tension: 43.4 dyne/cm; (17)Enthalpy of Vaporization: 72.7 kJ/mol; (18)Vapour Pressure: 7.72E-09 mmHg at 25°C; (19)Exact Mass: 332.231122; (20)MonoIsotopic Mass: 332.231122; (21)Topological Polar Surface Area: 52.6; (22)Heavy Atom Count: 23; (23)Complexity: 237.

Preparation of Cryptating agent 221: It can be obtained by C18H38N2O5(2+)*2I(1-). This reaction needs reagent triphenylphosphine and solvent dimethylformamide by heating. The reaction time is 5 hours. The yield is 80%.

People can use the following data to convert to the molecule structure. 
1. SMILES:O2CCN1CCOCCOCCN(CCOCC1)CCOCC2
2. InChI:InChI=1/C16H32N2O5/c1-7-19-8-2-18-5-11-22-15-13-20-9-3-17(1)4-10-21-14-16-23-12-6-18/h1-16H2
3. InChIKey:HDLXPNDSLDLJHF-UHFFFAOYAK
4. Std. InChI:InChI=1S/C16H32N2O5/c1-7-19-8-2-18-5-11-22-15-13-20-9-3-17(1)4-10-21-14-16-23-12-6-18/h1-16H2 
5. Std. InChIKey:HDLXPNDSLDLJHF-UHFFFAOYSA-N