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Hydroquinidine 1,4-phthalazinediyl diether

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Name

Hydroquinidine 1,4-phthalazinediyl diether

EINECS 1308068-626-2
CAS No. 140853-10-7 Density 1.3 g/cm3
PSA 94.96000 LogP 9.10020
Solubility N/A Melting Point 160 °C (dec.)(lit.)
Formula C48H54N6O4 Boiling Point N/A
Molecular Weight 778.98 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 140853-10-7 ((DHQD)2PHAL) Hazard Symbols N/A
Synonyms

1,4-Bis(9-O-dihydroquinidinyl)phthalazine;1,4-Bis(9-O-dihydroquinidyl)phthalazine;1,4-Bis(9'-O-dihydroquinidyl)phthalazine;1,4-Bis(dihydroquinidine)phthalazine;Hydroquinidine 1,4-phthalazinediyl ether;

 

Hydroquinidine 1,4-phthalazinediyl diether Specification

The Hydroquinidine 1,4-phthalazinediyl diether, with the CAS registry number 140853-10-7, has the systematic name of (9S,9'''S)-9,9'-[phthalazine-1,4-diylbis(oxy)]bis(6'-methoxy-10,11-dihydrocinchonan). And the molecular formula of the chemical is C48H54N6O4. What'more, while dealing with this chemical, you should not breathe dust and then try to avoid contact with skin and eyes.

The characteristics of Hydroquinidine 1,4-phthalazinediyl diether are as followings: (1)ACD/LogP: 9.21; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.08; (4)ACD/LogD (pH 7.4): 5.67; (5)ACD/BCF (pH 5.5): 432.84; (6)ACD/BCF (pH 7.4): 1689.75; (7)ACD/KOC (pH 5.5): 179.88; (8)ACD/KOC (pH 7.4): 702.21; (9)#H bond acceptors: 10; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 94.96 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 228.27 cm3; (15)Molar Volume: 598.5 cm3; (16)Polarizability: 90.49×10-24cm3; (17)Surface Tension: 68.8 dyne/cm; (18)Density: 1.3 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(c%10cc1c(nccc1[C@H](Oc7nnc(O[C@@H](c2c3cc(OC)ccc3ncc2)[C@@H]4N5CC[C@@H](C4)[C@@H](CC)C5)c6ccccc67)[C@@H]8N9CC[C@@H](C8)[C@@H](CC)C9)cc%10)C
(2)InChI: InChI=1/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30-,31-,32-,43+,44+,45-,46-/m0/s1
(3)InChIKey: YUCBLVFHJWOYDN-HVLQGHBFBG

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