12-Hydroxynevirapine

Base Information

• Chemical Name: 12-Hydroxynevirapine
• CAS No.: 133627-24-4
• Molecular Formula: C15H14N4O2
• Molecular Weight: 282.2973
• UNII: Y6L0287CM4
• DSSTox Substance ID: DTXSID90158261
• Nikkaji Number: J420.607J
• Wikidata: Q83026467
• Metabolomics Workbench ID: 42526
• ChEMBL ID: CHEMBL39343
• Mol file: 133627-24-4.mol

Synonyms:12-Hydroxynevirapine;133627-24-4;12-Hydroxy nevirapine;CHEMBL39343;N11-Cyclopropyl-4-hydroxymethyl-5,11-dihydro-6H-dipyrido(3,2-b:2,3-e)(1,4)diazepin-6-one;Y6L0287CM4;11-cyclopropyl-4-(hydroxymethyl)-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one;11-Cyclopropyl-5,11-dihydro-4-(hydroxymethyl)-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one;2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;N11-Cyclopropyl-4-hydroxymethyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one;11-CYCLOPROPYL-5,11-DIHYDRO-4-(HYDROXYMETHYL)-6H-DIPYRIDO(3,2-B:2',3'-E)(1,4)DIAZEPIN-6-ONE;N11-Cyclopropyl-4-hydroxymethyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one;12-hydroxy-NVP;12-hydroxy-nevirapine;starbld0035142;12-OH-NVP;UNII-Y6L0287CM4;BDBM1577;SCHEMBL8888369;NEVIRAPINE METABOLITE M5;DTXSID90158261;CHEBI:145206;Nevirapin 4-substituted deriv. 2;AKOS030241452;11-cyclopropyl-4-(hydroxymethyl)-5H-dipyrido[2,3-e:2',3'-f][1,4]diazepin-6-one;HY-148642;CS-0646374;11-cyclopropyl-4-(hydroxymethyl)-5H-dipyrido[[?],[?]][1,4]diazepin-6-one;11-cyclopropyl-5,11-dihydro-4-hydroxymethyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one;2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one;6H-DIPYRIDO(3,2-B:2',3'-E)(1,4)DIAZEPIN-6-ONE, 11-CYCLOPROPYL-5,11-DIHYDRO-4-(HYDROXYMETHYL)-;N(11)-cyclopropyl-4-hydroxymethyl-5,11-dihydro-6H-dipyrido(3,2-b:2,3-e)(1,4)diazepin-6-one

Chemical Property of 12-Hydroxynevirapine

Chemical Property:

• Melting Point: >184oC (dec.)
• Boiling Point: 482.6oC at 760 mmHg
• Flash Point: 245.6oC
• PSA: 81.84000
• Density: 1.45g/cm3
• LogP: 1.71970
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 282.11167570
• Heavy Atom Count: 21
• Complexity: 415

Purity/Quality:

95%+ or 98%+ ^*data from raw suppliers

11-Cyclopropyl-5,11-dihydro-4-(hydroxymethyl)-6H-dipyrido[3,2-b:2'',3''-e][1,4]diazepin-6-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CO
• Uses: 11-Cyclopropyl-5,11-dihydro-4-(hydroxymethyl)-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, is a metabolite of Nevirapine (N391275), which is a potent (IC50=84nM) and selective non-nucleoside inhibitor of HIV-1 reverse transcriptase. It is also an antiviral. 11-Cyclopropyl-5,11-dihydro-4-(hydroxymethyl)-6H-dipyrido[3,2-b:2'',3''-e][1,4]diazepin-6-one, is a metabolite of Nevirapine (N391275), which is a potent (IC50=84nM) and selective non-nucleoside inhibitor of HIV-1 reverse transcriptase. It is also an antiviral.

Technology Process of 12-Hydroxynevirapine

There total 15 articles about 12-Hydroxynevirapine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 45.0%

4-(1-butenyl)-11-cyclopropyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one → 11-cyclopropyl-5,11-dihydro-4-(hydroxymethyl)-6H-dipyrido<3,2-b:2',3'-e><1,4>diazepine-6-one (133627-24-4)

Guidance literature:

4-(1-butenyl)-11-cyclopropyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one; With ozone; In methanol; at -40 ℃; for 0.166667h;

With dimethylsulfide; In methanol;

With sodium tetrahydroborate; In methanol; at 0 ℃; for 2h;

DOI:10.1002/jhet.5570370203

Reference yield: 31.0%

Nevirapine (129618-40-2) → 11-cyclopropyl-5,11-dihydro-4-(hydroxymethyl)-6H-dipyrido<3,2-b:2',3'-e><1,4>diazepine-6-one (133627-24-4)

Guidance literature:

With oxygen; lithium diisopropyl amide; In tetrahydrofuran; Ambient temperature;

DOI:10.1002/jhet.5570320144

Reference yield: 20.0%

2,2,3,3,3-pentafluoro-propionic acid (5-cyclopropyl-11-oxo-10,11-dihydro-5H-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-9-yl)-methylsulfanyl-methyl ester → 11-cyclopropyl-5,11-dihydro-4-(hydroxymethyl)-6H-dipyrido<3,2-b:2',3'-e><1,4>diazepine-6-one (133627-24-4)

Guidance literature:

With sodium tetrahydroborate; sodium hydrogencarbonate; In dichloromethane;

DOI:10.1002/jhet.5570370203

upstream raw materials:

Nevirapine

2-chloro-3-aminopyridine

2-Chloronicotinoyl chloride

2-chloronicotinic acid

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