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376348-65-1

376348-65-1 structural image
Product Name: Maraviroc
Formula: C29H41F2N5O
Synonyms: 4,4-Difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide;UK-427857
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form White solid from toluene/hexane (2:1)
Melting Point 197-198 °C
Solubility 1.06e-02 g/L
Stability/Shelf Life Shelf life is 24 months.
Dissociation Constants pKa = 7.3
Other Experimental Properties Highly soluble across the physiological pH range (pH 1.0 to 7.5)

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
Precautionary Statement Codes P280:Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 513.7 g/mol
XLogP3 5.1
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 8
Exact Mass 513.32791727 g/mol
Monoisotopic Mass 513.32791727 g/mol
Topological Polar Surface Area 63 Ų
Heavy Atom Count 37
Formal Charge 0
Complexity 751
Isotope Atom Count 0
Defined Atom Stereocenter Count 3
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Maraviroc is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells. It has a role as an antiviral drug, a chemokine receptor 5 antagonist and a HIV fusion inhibitor. It is an azabicycloalkane, an organofluorine compound, a member of triazoles and a monocarboxylic acid amide.

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