CAS No.: 158966-92-8 — Montelukast (孟鲁司特)

1. Primary Information

English name:	Montelukast
CAS No.:	158966-92-8
Molecular formula:	C₃₅H₃₆ClNO₃S
Molecular weight:	586.2 g/mol
SMILES:	CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O
Structural class:
Other identifiers:	1-((((1R)-1-(3-((E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)-cyclopropaneacetic acid MK 0476 MK-0476 montelukast montelukast sodium

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥98%	396	2-8°C	in stock	-
Kehua Intelligence	250mg	99%	280	2-8°C	in stock	-
Kehua Intelligence	1g	99%	960	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 77 81 0 1 0 0 0 0 0999 V2000 -10.0105 0.9276 1.3499 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 2.2472 -0.8625 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 3.9763 -2.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 4.4947 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 -3.0962 1.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 0.2032 0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 4.7991 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 5.9912 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 5.6191 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 3.4440 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 4.9052 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 4.4508 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 0.7704 0.2442 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6365 -0.4976 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 0.7653 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -1.7729 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.6172 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 0.9089 2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -2.9910 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 -4.2078 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 0.6129 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 0.9044 3.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 -4.3411 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 -2.8890 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 0.7564 2.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -5.3224 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -4.0037 -2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 0.4572 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 -5.3953 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -4.6616 1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 -5.2204 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -0.0611 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 -0.2322 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 -0.8100 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3840 0.0669 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 -0.9491 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 -0.5113 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4224 0.5016 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0621 -0.6380 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7599 0.3757 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0806 -0.1949 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 6.8880 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 5.8305 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 6.2647 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 5.2148 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 3.1064 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 3.4706 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 4.3244 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 5.9417 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 0.8658 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -0.6655 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -0.2948 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 3.6743 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -1.4780 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -1.9744 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 0.5275 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 1.0251 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.0158 4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -1.9759 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 0.7540 3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -6.2921 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -3.9261 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -5.2180 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -6.4208 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -5.3279 3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -3.8912 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -5.6187 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -4.7131 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 0.7847 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -6.0892 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 -3.1880 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -0.4175 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 -1.1500 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 -1.4013 -3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1818 0.9504 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3238 -1.0832 -2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1150 -0.3011 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 53 1 0 0 0 0 4 12 2 0 0 0 0 5 23 1 0 0 0 0 5 71 1 0 0 0 0 6 33 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 21 2 0 0 0 0 17 56 1 0 0 0 0 18 22 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 25 2 0 0 0 0 22 58 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 26 61 1 0 0 0 0 27 31 2 0 0 0 0 27 62 1 0 0 0 0 28 32 2 0 0 0 0 28 69 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 41 77 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

4.2 InChI

InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1

4.3 InChIKey

UCHDWCPVSPXUMX-TZIWLTJVSA-N

4.4 Canonical SMILES

CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O

4.5 Isomeric SMILES

CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)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)