Hydroquinidine 1,4-phthalazinediyl diether supplier

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

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

Product Name

(DHQD)2PHAL

Hydroquinidine 1,4-phthalazinediyl diether Specification

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