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129618-40-2

129618-40-2 structural image
Product Name: Nevirapine
Formula: C15H14N4O
Synonyms: 11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2′,3′-e][1,4]diazepin-6-one;Nevirapine
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form Crystals from pyridine and water
Melting Point 196.06
Solubility >39.9 [ug/mL] (The mean of the results at pH 7.4)
Vapor Pressure 3.4X10-9 mm Hg @ 25 °C /Estimated/
LogP 2.5
Henry's Law Constant Henry's Law constant = 3.3X10-17 atm-cu m/mol @ 25 °C /Estimated/
Caco2 Permeability -4.52
Dissociation Constants pKa = 2.8
Other Experimental Properties Hydroxyl radical reaction rate constant = 6.4X10-11 cu cm/molec-sec @ 25 °C /Estimated/

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Flame
Flammables
GHS02

Skull and Crossbones
Acute Toxicity
GHS06

Health Hazard
GHS08
GHS Hazard Statements H225:Flammable liquids
H370:Specific target organ toxicity, single exposure
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P260:Do not breathe dust/fume/gas/mist/vapours/spray.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P311:Call a POISON CENTER or doctor/physician.
P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.

COMPUTED DESCRIPTORS

Molecular Weight 266.30 g/mol
XLogP3 2
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 1
Exact Mass 266.11676108 g/mol
Monoisotopic Mass 266.11676108 g/mol
Topological Polar Surface Area 58.1 Ų
Heavy Atom Count 20
Formal Charge 0
Complexity 397
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
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

Nevirapine is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes.

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