630-580-1088 sales@ambeed.com
Structure Search

List Search MOL Search Structure Search

0
Chemistry
Asymmetric Synthesis >>Chiral Building BlocksChiral Catalysts, Chiral Ligands and Chiral ReagentsChiral Resolution ReagentsCatalysis Chemistry >>Achiral Crown LigandsC-H ActivationCarbon-Donor LigandsChiral Crown LigandsCross-CouplingCross-Coupling Using Transition Metal CatalystsDACH or Trost LigandsDiketone LigandsHydrogenationChemical Biology >>Conjugation ChemistryGlycoscienceLinkers and CrosslinkersNucleic Acid ChemistryPEGylation
Peptide ChemistryPhotolabile Protecting GroupHeterocyclic Building Blocks >>Acridinium SeriesAliphatic HeterocyclesAromatic HeterocyclesAzetidinesBenzimidazolesBenzisoxazolesBenzodioxansBenzofuransBenzothiazolesInorganic reagents >>Inorganic reagentOrganic Building Blocks >>Acyl ChloridesAlcoholsAldehydesAliphatic Chain HydrocarbonsAliphatic Cyclic Hydrocarbons
AlkenylsAlkylsAlkynylsAmidesOrganometallic Reagents >>Grignard ReagentsOrganoarsenicOrganobismuthOrganoboronOrganogermaniumOrganolithiumOrganomercuryOrganosiliconOrganotinSpecialty Synthesis >>Enzyme-Mediated SynthesisFluorous SynthesisIonic LiquidsSolid Supported SynthesisStains and Dyes >>
Acid DyesAzoic DyesBasic DyesDirect DyesDisperse DyesDye IntermediatesMordant DyesOil DyesOther Stains and DyesSynthetic Reagents >>Acids and BasesC-C Bond FormationC-X Bond Formation (Halogen)C-X Bond Formation (Non-Halogen)Chelation and Complexation CompoundsCondensation AgentsCouplingDehydrating ReagentsFluorination Reagent
Pharmaceutical Intermediates
Analgesics >>BenzhydrocodoneBicifadineCapsaicinCelecoxibDebio-0827DexamethasoneElagolix SodiumEsketamine HydrochlorideIbuprofen sodiumAnesthetics >>CiprofolEsketamine HydrochlorideFospropofol Fospropofol DisodiumLevobupivacaine RemimazolamRemimazolam BesilateRemimazolam besylateRopivacaineAnti-Addiction Agents >>Kakonein
Lofexidine HydrochlorideVarenicline Anti-inflammatory Agents >>ApremilastAsunaprevirATB-346 RelatedBalsalazide BaricitinibBencycloquidium BromideBudesonideCefiderocol Sulfate TosylateCeftaroline Fosamil AcetateAntibacterials >>AFN-1252 RelatedAlatrofloxacin Bedaquiline FumarateBesifloxacin BrilacidinCaspofungin AcetateCefiderocol Sulfate TosylateCefilavancinCeftaroline Fosamil
Anticonvulsants >>BrivaracetamCannabidiolEscitalopram OxalateEslicarbazepine Acetate RelatedFosphenytoinGabapentin EnacarbilJNJ-10234094LacosamideLevetiracetam RelatedAntidementia Agents >>Azeliragon RelatedDavunetideDonepezil HydrochlorideDonepezil RelatedEnsaculinFlorbetaben Flortaucipir F 18Flutemetamol IdalopirdineAntidepressants >>4-Chlorokynurenine
AgomelatineAgomelatine RelatedAllopregnanolone RelatedAmibegronAmitifadineAripiprazole RelatedBasimglurantBefloxatoneAntiemetics >>AprepitantAprepitant RelatedDolasetron RelatedDolasetron Mesylate HydrateFosaprepitant DimeglumineFosaprepitant RelatedOlanzapinePalonosetron RelatedPalonosetron HydrochlorideAntifungals >>Anidulafungin RelatedCabotegravirMore >>
Inhibitors/Agonists
ADC >>ADC LinkerADC Linker with PayloadADC ToxinAnti-infection >>3CLproAntibacterialAntifungalAntiparasiticAntiprotozoalAntiviralBVDVCMVDengue VirusApoptosis >>Apoptosis InducerBcl-2c-Mycc-RETC/EBPCARDCaspase
DAPKIAPAutophagy >>AutophagyLC3LRRK2LysosomemitoNEETPPTSPHKTFEBULKBiochemical Reagent >>Cationic & Neutral LipidsDendrimersDye ReagentIntermediate and OthersCell Cycle >>APCAurora KinaseBUBCasein Kinase
Cdc25CDKChkCRM1DHFRCytoskeleton >>ActinArp2/3 ComplexCytoplasmic dyneinDynaminFAKFilamin-AGap JunctionIntegrinMicrotubule/TubulinDNA Damage >>AP endonucleaseATAD5ATM/ATRBRCADNA Alkylator/CrosslinkerMore >>
Material Science
Aggregation-Induced Emission >>Other AIE BlocksTetraphenylethylene SeriesElectronic Materials >>Battery MaterialsDye-Sensitized Solar Cell (DSSC) MaterialsElectronic MaterialLiquid Crystal (LC) MaterialsMolecular ConductorsOrganic Light-Emitting Diode (OLED) MaterialsOrganic Solar Cell (OPV) MaterialsOrganic Transistor (OFET) MaterialsPerovskite Solar Cell (PSC) MaterialsMagnetic Materials >>Magnetic Ionic LiquidsMagnetic MaterialMagnetic Metal Complexes Organic Radicals Material Building Blocks >>Ligands for Functional Metal ComplexesLiquid Crystal (LC) Building BlocksPhthalocyanine Building BlocksPolymer and Macromolecule Semiconductor Building BlocksSmall Molecule Semiconductor Building BlocksSolubility Enhancing Reagents Supramolecular Host Materials MOF Ligands >>
Carboxylic MOF ligandsHalogen seriesMOF ligands of nitrogenous carboxylic acidsNitrogen containing MOF ligandsOrganic frame monomer blockOther MOF ligandsPorphyrin seriesTwo dimensional MOF ligandsNanomaterials >>Carbon NanomaterialsCeramic MembranesDendrimersGold NanoparticlesIron Oxide NanoparticlesMaterials by ApplicationMesoporous MaterialsMetals and Metal AlloysNano Minerals: NanoclaysOLED Materials >>DopantHostHTMOther OLED related metarialsOptical Materials >>Coumarin DyesCyanine and Squarylium DyesDCM Dyes
Dipyrromethene DyesFluorescence MaterialsFluorescent ProbesHeat and Pressure Sensitive DyesNear-Infrared (NIR) DyesOrganic Non-Linear Optical (NLO) MaterialsOrganic monomer of COF >>Aldehyde based COF monomerAlkynyl COF monomerAmino COF monomerBoric acid COF monomerCyano COF monomerMultifunctional COF monomerOther COF monomerTriphene seriesOrganic Pigments >>Organic PigmentOther Materials >>Mateial OtherPolymer Science >>MonomersPolymer AdditivesPolymerization ReagentsPolymersResins
Life Science
ADC-linkers >>ADC-linkerAmino Acids >>Amino AcidAmino Acid DerivativesAnalytical Science >>Stable IsotopesAPIs >>API
DNA/RNA >>Nucleosides and NucleotidesEnzymes >>EnzymeOther Life Science >>CRISPR/Cas9eIFIRE1Neuronal Signaling
Sigma ReceptorPeptides >>PeptideStandard Substrates >>Standard SubstrateSteroids >>Other Steroids
Contact Us
Home Cart 0 Sign in  
Chemistry
Heterocyclic Building Blocks
Pyridines
2-(Pyridin-4-yl)acetonitrile hydrochloride
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyridines
Nitriles

[ CAS No. 92333-25-0 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 92333-25-0
Chemical Structure| 92333-25-0
Structure of 92333-25-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 100K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 92333-25-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 92333-25-0 ]

SDS Specification
Alternatived Products of [ 92333-25-0 ]

Product Details of [ 92333-25-0 ]

CAS No. :92333-25-0 MDL No. :MFCD00012825
Formula : C7H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :UBYQSEXKPQZPCN-UHFFFAOYSA-N
M.W :154.60 g/mol Pubchem ID :12396608
Synonyms :

Calculated chemistry of [ 92333-25-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.72
TPSA : 36.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.35 mg/ml ; 0.00874 mol/l
Class : Soluble
Log S (Ali) : -1.77
Solubility : 2.6 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.531 mg/ml ; 0.00344 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 92333-25-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 92333-25-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 92333-25-0 ]

[ 92333-25-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 51-75-2 ]
  • [ 92333-25-0 ]
  • [ 134988-02-6 ]
YieldReaction ConditionsOperation in experiment
15% Stage #1: pyridin-4-ylacetonitrile hydrochloride With sodium hydride In dimethyl sulfoxide at 23℃; for 0.5h; Stage #2: nitrogen mustard In dimethyl sulfoxide at 65℃; G.1 1. Preparation of l-methyl-4-(pyridin-4-yl)piperidine-4-carbonitrile[00185] A solution of 4-pyridyl acetonitrile hydrochloride (1.Og, 6.47 mmol) in DMSO (8 mL) was treated with sodium hydride (0.735 g, 29.11 mmol) portionwise. The resulting suspension was stirred at 23°C for 30 minutes. 2-Chloro-N-(2- chloroethyl)-N-methylethanamine (1.37g, 7.11 mmol) was then slowly added over 5 minutes, then the suspension was heated at 65°C overnight. The reaction was then diluted with IN hydrochloric acid and washed with ethyl acetate (2x). The aqueous phase was basified with 5ν sodium hydroxide and extracted with ethyl acetate (3x). The combined extracts were washed with water (5x), dried over anhydrous magnesium sulfate, filtered and concentrated to give an oil (0.20Og, 15%) which was used as such for the next reaction. 1H NMR (400 MHz, CDCl3) δ ppm: 2.10-2.17 (3 H, m), 2.31 -2.37 (IH, m), 2.42 (3H, s), 2.47-2.57 (2H, m), 3.01 (2G, d, j=12.6 Hz), 7.45 (2H, dd, J=4.55 and 1.52 Hz), 8.68 (2H, dd, J=4.55 and 1.77 Hz).
Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2008/124757, 2008, A1 Location in patent: Page/Page column 57

Tags: 92333-25-0 synthesis path| 92333-25-0 SDS| 92333-25-0 COA| 92333-25-0 purity| 92333-25-0 application| 92333-25-0 NMR| 92333-25-0 COA| 92333-25-0 structure

Related Products
Historical Records

Related Functional Groups of
[ 92333-25-0 ]

Nitriles

Chemical Structure| 13121-99-8

[ 13121-99-8 ]

4-Pyridylacetonitrile

Similarity: 0.97

Chemical Structure| 79757-31-6

[ 79757-31-6 ]

2-Methyl-2-(pyridin-4-yl)propanenitrile

Similarity: 0.88

Chemical Structure| 1214375-64-0

[ 1214375-64-0 ]

2-(3,5-Di(pyridin-4-yl)phenyl)acetonitrile

Similarity: 0.85

Chemical Structure| 683219-77-4

[ 683219-77-4 ]

2-(Pyridin-4-yl)malononitrile

Similarity: 0.85

Chemical Structure| 112170-33-9

[ 112170-33-9 ]

2-(4-(Pyridin-4-yl)phenyl)acetonitrile

Similarity: 0.85

Related Parent Nucleus of
[ 92333-25-0 ]

Pyridines

Chemical Structure| 13121-99-8

[ 13121-99-8 ]

4-Pyridylacetonitrile

Similarity: 0.97

Chemical Structure| 79757-31-6

[ 79757-31-6 ]

2-Methyl-2-(pyridin-4-yl)propanenitrile

Similarity: 0.88

Chemical Structure| 1214375-64-0

[ 1214375-64-0 ]

2-(3,5-Di(pyridin-4-yl)phenyl)acetonitrile

Similarity: 0.85

Chemical Structure| 683219-77-4

[ 683219-77-4 ]

2-(Pyridin-4-yl)malononitrile

Similarity: 0.85

Chemical Structure| 112170-33-9

[ 112170-33-9 ]

2-(4-(Pyridin-4-yl)phenyl)acetonitrile

Similarity: 0.85