CAS No.: 139481-41-7 — Ethyl 1-((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (2-乙氧基-1-[[(2'-腈基连苯-4-取代)甲基]苯并咪唑]-7-羧酸乙酯)

1. Primary Information

English name:	Ethyl 1-((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate
CAS No.:	139481-41-7
Molecular formula:	C₂₆H₂₃N₃O₃
Molecular weight:	425.5 g/mol
SMILES:	CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C#N)C(=O)OCC
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥98%	360	RT	in stock	-
Kehua Intelligence	1g	98%	40	RT	in stock	-
Kehua Intelligence	5g	98%	128	RT	in stock	-
Kehua Intelligence	25g	98%	400	RT	in stock	-
Kehua Intelligence	100g	98%	1200	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 55 58 0 0 0 0 0 0 0999 V2000 -2.0977 3.1335 0.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -2.7052 1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -2.6688 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 0.8111 0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 2.2127 -0.9919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 -1.4467 -2.7271 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 0.0207 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 0.3712 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 0.9189 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 0.3048 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 2.1113 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 -1.3606 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 0.4275 -2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 -0.8012 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 1.3504 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.8322 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 0.1823 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -0.9557 -2.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 -0.8628 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.2888 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 -2.2906 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 0.1187 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 4.4658 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6144 -0.4509 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 0.6449 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 5.4623 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 -3.6272 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -0.4940 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 0.6018 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8983 0.0324 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 -3.9614 3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -1.0016 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -0.5672 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 1.0983 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 1.1001 -3.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 -1.6131 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 2.2394 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 -2.9004 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6707 -1.3522 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 -1.7310 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 2.1136 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 4.5366 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 4.6713 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 1.0932 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 5.3871 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3024 5.2547 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 6.4847 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -3.1734 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -4.5390 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 -0.9341 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1685 1.0117 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9610 -0.0011 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 -4.3998 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -3.0550 3.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 -4.6662 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 32 3 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 24 32 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

4.2 InChI

InChI=1S/C26H23N3O3/c1-3-31-25(30)22-10-7-11-23-24(22)29(26(28-23)32-4-2)17-18-12-14-19(15-13-18)21-9-6-5-8-20(21)16-27/h5-15H,3-4,17H2,1-2H3

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)