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11 Nov 2019

OCHEM HELP!!! IR and NMR spectra are given on the following page for an unknown compound. Find the unknown compound

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Nelly Stracke
Nelly StrackeLv2
29 May 2019

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Related questions

​OCHEM HELP!!! IR and NMR spectra are given on the following page for an unknown compound. Find the unknown compound


Problem 4 A class of receptors (RP) are found throughout the cardiovascular system and exist as two subtypes (RP1 and RP2). RP1 receptors are targets for development as potential vasodilators. However, RP2 receptors when activated produce unwanted side effects. Therefore, to develop RP1 receptors as a medication for cardiovascular disease the potency of compounds for RP1 receptors must be 10-fold greater than RP2 receptors to minimize the side-effects. A preliminary screen of 5000 compounds identified 50 hits for RP1 and RP2 receptors (listed in Table 1). Propose filters based on MW, clogP, RP1 affinity and RP1/RP2 selectivity to identify five lead compounds to move to the next level of testing. Determine whether the lead compounds are hit-like or drug-like. Calculate the ligand-lipophilicity efficiency (LLE) for each lead compound. Based upon the calculation above, which lead compounds would be best suited for drug development studies? Table 1. Binding Data For RP1 and RP2 Receptors . CODE MW clogP RP1(IC50, nM) RP2 (IC50, nM) MT1 325 2.9 2,000 1,025 MT2 339 3.4 1,030 2,000 MT3 353 3.9 1,400 5,000 MT4 367 4.5 900 8,000 MT5 326 1.4 1,300 10,000 MT6 340 1.9 1,300 8,000 MT7 354 2.4 250 2,300 MT8 368 2.9 223 2,000 MT9 343 4.3 1,200 1,200 MT10 357 4.9 800 1,200 MT11 371 5.4 600 3,000 MT12 385 5.9 650 4,000 MT13 344 2.8 225 275 MT14 358 3.3 190 200 MT15 372 3.9 25 100 MT16 386 4.5 55 150 MT17 359 4.9 234 2,200 MT18 373 5.4 213 3,000 MT19 387 5.9 25 4,000 MT20 401 6.5 30 5,000 MT21 360 3.4 65 500 MT22 325 2.5 44 1,000 MT23 338 2.4 6 3,000 MT24 402 4.5 10 5,000 MT25 451 5.3 500 500 MT26 465 5.6 600 400 MT27 479 6.0 1,000 300 MT28 493 6.6 1,200 300 MT29 452 3.8 400 200 MT30 466 4.3 450 120 MT31 480 4.8 399 26 MT32 518 4.8 33 1300 MT33 374 3.3 1,200 1,200 MT34 388 3.6 1,140 1,400 MT35 402 4.0 1,200 1,600 MT36 416 4.4 1,100 1,700 MT37 375 2.0 500 3,000 MT38 389 2.5 400 3,000 MT39 403 2.9 125 3,500 MT40 417 3.5 97 4,000 MT41 392 4.7 500 600 MT42 406 5.3 300 450 MT43 420 5.7 22 800 MT44 434 6.1 40 1,000 MT45 299 3.3 96 700 MT46 312 3.7 45 47 MT47 421 4.2 12 3,000 MT48 435 5.3 7 2,800 MT49 408 5.3 500 4,500 MT50 529 3.9 22 5,000

Please find the 75% equivalence point, 25% equivalence point, Difference in equivalence points, and half equivalence point(pKa1), and molecular weight range? Then based on the results, determine the unknown acid (possibilities: acetic acid, oxalic acid, benzoic acid, maleic acid, malic acid, and KHP).

standardized NaOH(M) is 0.0840±0.0005 and Used unknown acid was 0.2005g. I did titration curve graph, and found the end point as 44.40.

Below is a data of pH vs. NaOH titration:

V(NaOH), mL pH
0 1.69
0.5 1.67
1 1.68
1.5 1.68
2 1.69
2.5 1.7
3 1.71
3.5 1.73
4 1.74
4.5 1.75
5 1.76
5.5 1.77
6 1.78
6.5 1.79
7 1.8
7.5 1.81
8 1.82
8.5 1.84
9 1.85
9.5 1.86
9.5 1.87
10 1.88
10.1 1.89
10.2 1.89
10.6 1.92
11 1.93
11.2 1.94
11.5 1.95
12 1.96
12.1 1.98
12.3 1.99
12.5 1.99
12.7 2
12.9 2
13.1 2.01
13.3 2.01
13.5 2.02
13.7 2.03
13.9 2.04
14.1 2.05
14.3 2.06
14.5 2.07
14.7 2.08
14.9 2.09
15 2.13
15.5 2.14
16 2.16
16.5 2.2
17 2.23
17.5 2.26
18 2.3
18.5 2.34
19 2.39
19.5 2.43
20 2.48
20.5 2.54
20.7 2.6
20.9 2.63
21.1 2.65
21.2 2.66
21.4 2.69
21.6 2.72
21.8 2.74
22 2.77
22.2 2.8
22.5 2.83
23 2.89
23.5 2.94
24 3.01
24.5 3.08
25 3.13
25.5 3.19
26 3.24
26.5 3.28
27 3.34
27.5 3.39
28 3.44
28.5 3.48
29 3.53
29.5 3.56
30 3.61
30.2 3.64
30.4 3.65
30.6 3.66
30.8 3.67
31 3.69
31.2 3.7
31.4 3.72
31.6 3.74
31.8 3.76
32 3.77
32.2 3.79
32.4 3.8
32.6 3.82
32.8 3.83
33 3.83
33.2 3.86
33.4 3.87
33.6 3.89
33.8 3.91
34 3.92
34.2 3.93
34.4 3.94
34.6 3.96
34.8 3.99
35 4
35.2 4.01
35.4 4.03
35.6 4.05
35.8 4.06
36 4.09
36.2 4.1
36.4 4.12
36.6 4.13
36.8 4.15
37 4.17
37.2 4.19
37.4 4.21
37.6 4.23
37.8 4.25
38 4.27
38.2 4.29
38.4 4.31
38.6 4.34
38.8 4.35
39 4.38
39.2 4.4
39.4 4.43
39.6 4.45
39.8 4.48
40 4.5
40.2 4.54
40.4 4.57
40.6 4.58
40.8 4.62
41 4.65
41.2 4.69
41.4 4.71
41.6 4.78
41.8 4.81
42 4.84
42.2 4.89
42.4 4.98
42.6 5.05
42.8 5.13
43 5.2
43.2 5.28
43.4 5.46
43.6 5.57
43.8 5.81
44 6.11
44.2 6.74
44.4 8.42
44.6 9.17
44.8 10.14
45 10.33
45.2 10.5
45.4 10.65
45.6 10.79
45.8 10.89
46 10.92
46.2 10.98
46.4 11.05
46.6 11.12
46.8 11.16
47 11.21
47.2 11.23
47.4 11.26
47.6 11.3
47.8 11.33
48 11.35
48.2 11.37
48.4 11.4
48.6 11.42
48.8 11.44
49 11.46
49.2 11.48
49.4 11.5
49.6 11.51
49.8 11.53
50 11.54

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