CAS No.: 475205-49-3 — 1,2,4-Benzenetricarboxylic acid, 5-((((3-phenoxyphenyl)methyl)((1S)-1,2,3,4-tetrahydro-1-naphthalenyl)amino)carbonyl)- (A-317491)

1. Primary Information

English name:	1,2,4-Benzenetricarboxylic acid, 5-((((3-phenoxyphenyl)methyl)((1S)-1,2,3,4-tetrahydro-1-naphthalenyl)amino)carbonyl)-
CAS No.:	475205-49-3
Molecular formula:	C₃₃H₂₇NO₈
Molecular weight:	565.6 g/mol
SMILES:	C1CC(C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O
Structural class:
Other identifiers:	A-317491 A317491

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	99%	496	-20℃	in stock	-
Kehua Intelligence	10mg	99%	576	-20℃	in stock	-
Kehua Intelligence	50mg	99%	768	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 69 73 0 1 0 0 0 0 0999 V2000 -2.3534 -0.9972 -1.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 3.1083 -0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -0.8801 -4.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 1.0274 -2.8589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -2.3246 2.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 -2.8797 -1.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -4.2323 1.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -2.7614 0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 0.2923 0.4193 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 0.8182 0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5635 1.6897 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0267 2.0855 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3817 -0.2738 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 0.8417 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -0.2394 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 0.7510 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 -1.3031 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5435 -1.2573 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 -0.6020 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 -2.3012 1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3165 -2.2819 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 2.0236 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -1.1091 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 1.9740 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 3.2556 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -0.8855 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -1.8258 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 3.1564 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 -2.3189 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 4.4380 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -1.3786 -1.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -2.0953 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 4.3884 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -0.1407 -2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 -3.0642 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -2.5976 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 2.2157 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 2.1124 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.4200 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 1.2134 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 0.5209 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 0.4175 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 1.4681 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 2.5935 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 1.1940 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1624 2.7642 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3438 2.6283 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 0.4290 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9431 1.1337 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 0.8997 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 0.0190 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -1.3377 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4714 -1.2515 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 -3.0921 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0607 -3.0600 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 1.0167 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 3.3109 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 -2.0565 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 5.3973 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -1.1791 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 5.3128 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -0.3715 -4.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 -2.8329 3.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 2.7352 2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 1.4948 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 -3.2149 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 1.1355 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 -0.0990 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 -0.2825 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 28 1 0 0 0 0 2 37 1 0 0 0 0 3 34 1 0 0 0 0 3 62 1 0 0 0 0 4 34 2 0 0 0 0 5 35 1 0 0 0 0 5 63 1 0 0 0 0 6 36 1 0 0 0 0 6 66 1 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 2 0 0 0 0 16 22 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 29 32 2 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 36 1 0 0 0 0 33 61 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 64 1 0 0 0 0 39 41 2 0 0 0 0 39 65 1 0 0 0 0 40 42 2 0 0 0 0 40 67 1 0 0 0 0 41 42 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid

4.2 InChI

InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1

4.3 InChIKey

VQGBOYBIENNKMI-LJAQVGFWSA-N

4.4 Canonical SMILES

C1CC(C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O

4.5 Isomeric SMILES

C1C[C@@H](C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)