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Chemistry
Heterocyclic Building Blocks
Pyridines
3-methylimidazo[1,2-a]pyridine
6-Chloro-5-fluoronicotinaldehyde
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyridines
Pyrrolidines Imidazoles Chlorides Fluorinated Building Blocks Alcohols Ketones Aldehydes Benzene Compounds
3-methylimidazo[1,2-a]pyridine
5-methyl-3,4-dihydronaphthalen-1(2H)-one pyrrolidin-3-ylmethanol

[ CAS No. 950691-52-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 950691-52-8
Chemical Structure| 950691-52-8
Structure of 950691-52-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 950691-52-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 950691-52-8 ]

SDS Specification
Alternatived Products of [ 950691-52-8 ]
Product Citations

Product Details of [ 950691-52-8 ]

CAS No. :950691-52-8 MDL No. :MFCD13189060
Formula : C6H3ClFNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :MNOGYCPIVIXHRK-UHFFFAOYSA-N
M.W : 159.55 Pubchem ID :21698194
Synonyms :

Calculated chemistry of [ 950691-52-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.59
TPSA : 29.96 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.34 mg/ml ; 0.00838 mol/l
Class : Soluble
Log S (Ali) : -1.61
Solubility : 3.89 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.222 mg/ml ; 0.00139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 950691-52-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Tags: 950691-52-8 synthesis path| 950691-52-8 SDS| 950691-52-8 COA| 950691-52-8 purity| 950691-52-8 application| 950691-52-8 NMR| 950691-52-8 COA| 950691-52-8 structure

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Isomers
Categories
Chemistry
Heterocyclic Building Blocks
Imidazoles
3-methylimidazo[1,2-a]pyridine
Chemistry
Heterocyclic Building Blocks
Pyridines
3-methylimidazo[1,2-a]pyridine
Chemistry
Heterocyclic Building Blocks
Pyrrolidines
pyrrolidin-3-ylmethanol
Chemistry
Organic Building Blocks
Alcohols
pyrrolidin-3-ylmethanol
Chemistry
Organic Building Blocks
Benzene Compounds
5-methyl-3,4-dihydronaphthalen-1(2H)-one
Chemistry
Organic Building Blocks
Ketones
5-methyl-3,4-dihydronaphthalen-1(2H)-one
Chemistry
Organic Building Blocks
Aldehydes
Chemistry
Organic Building Blocks
Chlorides
Chemistry
Organic Building Blocks
Fluorinated Building Blocks

Technical Information

• Alkyl Halide Occurrence • Appel Reaction • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Jones Oxidation • Julia-Kocienski Olefination • Kinetics of Alkyl Halides • Knoevenagel Condensation • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • Martin's Sulfurane Dehydrating Reagent • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mitsunobu Reaction • Moffatt Oxidation • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Oxidation of Alcohols by DMSO • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Alcohols • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Alcohols • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Reformatsky Reaction • Ritter Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Ketenes • Stetter Reaction • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Swern Oxidation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
Historical Records

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[ 950691-52-8 ]

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Chlorides

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Aldehydes

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Related Parent Nucleus of
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; ;