Hoventa Pharma

CAS 577953-88-9

Chemistry, 1 End Use API, 24 Related Intermediates

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Also known as: 577953-88-9, Montelukast dicyclohexylamine, 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;n-cyclohexylcyclohexanamine, Montelukast (dicyclohexylamine), Montelukast dcha, Montelukastdicyclohexylamine

Molecular Formula

C₄₇H₅₉ClN₂O₃S

Molecular Weight

767.5 g/mol

InChI Key

ZLOLVGQQYDQBMP-HKHDRNBDSA-N

1 2D Structure

CAS 577953-88-9

2 Identification

2.1 Computed Descriptors

2.1.1 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;N-cyclohexylcyclohexanamine

2.1.2 InChI

InChI=1S/C35H36ClNO3S.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);11-13H,1-10H2/b15-10+;/t32-;/m1./s1

2.1.3 InChI Key

ZLOLVGQQYDQBMP-HKHDRNBDSA-N

2.1.4 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.C1CCC(CC1)NC2CCCCC2

2.1.5 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.C1CCC(CC1)NC2CCCCC2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 577953-88-9

2. Montelukast Dicyclohexylamine

3. 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;n-cyclohexylcyclohexanamine

4. Montelukast (dicyclohexylamine)

5. Montelukast Dcha

6. Montelukastdicyclohexylamine

7. Schembl919528

8. Schembl1400942

9. Dtxsid101021117

10. Hy-13315b

11. Mfcd23160308

12. (r)-montelukast Dicyclohexylamine Salt

13. Akos025394759

14. Cs-0104352

15. F15294

16. A855837

17. J-522710

18. 2-[1-({[(1r)-1-{3-[(e)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic Acid; N-cyclohexylcyclohexanamine

19. Cyclopropaneacetic Acid, 1-[[[(1r)-1-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-, Compd. With N-cyclohexylcyclohexanamine (1:1) (9ci)

2.3 Create Date

2007-07-09

3 Chemical and Physical Properties

Molecular Formula	C₄₇H₅₉ClN₂O₃S
Molecular Weight	767.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	14
Exact Mass	766.3934926 g/mol
Monoisotopic Mass	766.3934926 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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End Use API

Montelukast Sodium

About the Company

Hoventa Pharma is in the business of manufacturing APIs for over three decades.We offer various kinds of ...

Hoventa Pharma is in the business of manufacturing APIs for over three decades.We offer various kinds of services in addition to supplies of APIs, we undertake long-term contracts for manufacturing intermediates and development of new Active Pharmaceutical Ingredients as per your requirement. We have a sharp focus on giving value added services to our customers cost effectively. We are supplying APIs to the global pharmaceutical companies in India and abroad since the last 3 decades. Some of our major customers operate in India and export to their products to other countries.

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