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CAS No.: | 140853-10-7 |
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Name: | (DHQD)2PHAL |
Molecular Structure: | |
Formula: | C48H54N6O4 |
Molecular Weight: | 778.98 |
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; |
EINECS: | 1308068-626-2 |
Density: | 1.3 g/cm3 |
Melting Point: | 160 °C (dec.)(lit.) |
Safety: | 22-24/25 |
PSA: | 94.96000 |
LogP: | 9.10020 |
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