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Chemistry
Organic Building Blocks
Aryls
fluorobenzene
2-Chloro-4-methoxybenzonitrile
Chemistry
Organic Building Blocks
Aryls
Chlorides Fluorinated Building Blocks Ethers Phenols Nitriles Benzene Compounds
fluorobenzene
Chlorobenzene benzonitrile 4-methoxyphenyl 2-chlorobenzonitrile p-methoxybenzyl 1-chloro-3-methoxybenzene benzyl methoxybenzonitrile p-anisyl anisole

[ CAS No. 127666-99-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 127666-99-3
Chemical Structure| 127666-99-3
Chemical Structure| 127666-99-3
Structure of 127666-99-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127666-99-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 127666-99-3 ]

SDS Specification
Alternatived Products of [ 127666-99-3 ]
Product Citations

Product Details of [ 127666-99-3 ]

CAS No. :127666-99-3 MDL No. :MFCD00156133
Formula : C8H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :YLKLNODUMSCTIV-UHFFFAOYSA-N
M.W : 167.59 Pubchem ID :14710938
Synonyms :

Calculated chemistry of [ 127666-99-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.66
TPSA : 33.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.584 mg/ml ; 0.00348 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.862 mg/ml ; 0.00514 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.101 mg/ml ; 0.000603 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 127666-99-3 ]

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

Application In Synthesis of [ 127666-99-3 ]

* 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.

  • Upstream synthesis route of [ 127666-99-3 ]
  • Downstream synthetic route of [ 127666-99-3 ]

[ 127666-99-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 3336-16-1 ]
  • [ 74-88-4 ]
  • [ 127666-99-3 ]
YieldReaction ConditionsOperation in experiment
98%
Stage #1: With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.5 h;
Stage #2: at 20℃; 		Example 12; 2-Amino-3-(3-chloro-4-(5-(8-chloro-6-(trifluoromethyl)imidazo [ 1 ,2-a] pyridin-2-yl)- 1 ,2,4- oxadiazol-3-yl)phenoxy)propanoic acid hydrochloride.; 2-Chloro-4-methoxy benzonitrile (63).; To a stirred solution of 2-chloro-4-hydroxy benzonitrile 62 (2.5 g, 16 mmol) in DMF (25 mL) was added NaH (0.431 g, 18.0 mmol) at 0 0C. After 30 min, methyl iodide (3.47 g, 24.4 mmol) was added dropwise and the reaction mixture was stirred at room temperature for 1 h. After completion, the reaction mixture was quenched with ice water and extracted with diethyl ether. The organic layer was washed with water, saturated NaCl solution, dried over Na2SO4 and concentrated in vacuo to afford the title intermediate 63 as a brown solid (2.7 g, yield 98percent).
Reference： [1] Patent: WO2010/65760, 2010, A1, . Location in patent: Page/Page column 133-134
[2] Patent: WO2006/8046, 2006, A1, . Location in patent: Page/Page column 47
  • 2
  • [ 54439-75-7 ]
  • [ 127666-99-3 ]
Reference： [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 7, p. 1475 - 1484
  • 3
  • [ 874-90-8 ]
  • [ 127666-99-3 ]
Reference： [1] Journal of Organic Chemistry, 2013, vol. 78, # 6, p. 2786 - 2791
  • 4
  • [ 67-56-1 ]
  • [ 28163-00-0 ]
  • [ 127666-99-3 ]
Reference： [1] Journal of Organic Chemistry, 1990, vol. 55, # 16, p. 4817 - 4821

Tags: 127666-99-3 synthesis path| 127666-99-3 SDS| 127666-99-3 COA| 127666-99-3 purity| 127666-99-3 application| 127666-99-3 NMR| 127666-99-3 COA| 127666-99-3 structure

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p-anisyl
Chemistry
Organic Building Blocks
Benzene Compounds
Chlorobenzene
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Organic Building Blocks
Benzene Compounds
anisole
Chemistry
Organic Building Blocks
Benzene Compounds
benzyl
Chemistry
Organic Building Blocks
Benzene Compounds
methoxybenzonitrile
Chemistry
Organic Building Blocks
Chlorides
1-chloro-3-methoxybenzene
Chemistry
Organic Building Blocks
Chlorides
2-chlorobenzonitrile
Chemistry
Organic Building Blocks
Ethers
1-chloro-3-methoxybenzene
Chemistry
Organic Building Blocks
Ethers
anisole
Chemistry
Organic Building Blocks
Fluorinated Building Blocks
fluorobenzene
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Organic Building Blocks
Nitriles
2-chlorobenzonitrile
Chemistry
Organic Building Blocks
Nitriles
benzonitrile
Chemistry
Organic Building Blocks
Nitriles
methoxybenzonitrile
Chemistry
Organic Building Blocks
Phenols
4-methoxyphenyl
Chemistry
Organic Building Blocks
Phenols
p-methoxybenzyl

Technical Information

• Acetal Formation • Acid-Catalyzed α -Halogenation of Ketones • Acidity of Phenols • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • An Alkane are Prepared from an Haloalkane • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blaise Reaction • Blanc Chloromethylation • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Chloroalkane Synthesis with SOCI2 • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Complex Metal Hydride Reductions • Conjugate Additions of p-Benzoquinones • Conversion of Amino with Nitro • Convert Haloalkanes into Alcohols by SN2 • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Decomposition of Arenediazonium Salts to Give Phenols • Deprotonation of Methylbenzene • Diazo Coupling • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Electrophilic Substitution of the Phenol Aromatic Ring • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Etherification Reaction of Phenolic Hydroxyl Group • Ethers Synthesis from Alcohols with Strong Acids • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Alkenes • Halogenation of Benzene • Halogenation of Phenols • Hiyama Cross-Coupling Reaction • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Ketone Synthesis from Nitriles • Kinetics of Alkyl Halides • Kolbe-Schmitt Reaction • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Nitration of Benzene • Nitriles Hydrolyze to Carboxylic Acids • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Phenols • Pechmann Coumarin Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Ethers • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reductive Removal of a Diazonium Group • Reimer-Tiemann Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Oxacyclopropane • Ritter Reaction • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • Synthesis of Alcohols from Tertiary Ethers • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Thorpe-Ziegler Reaction • Vilsmeier-Haack Reaction
Historical Records

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; ;