Home Cart 0 Sign in  
X

[ CAS No. 34897-84-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 34897-84-2
Chemical Structure| 34897-84-2
Chemical Structure| 34897-84-2
Structure of 34897-84-2 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 34897-84-2 ]

Related Doc. of [ 34897-84-2 ]

Alternatived Products of [ 34897-84-2 ]
Product Citations

Product Details of [ 34897-84-2 ]

CAS No. :34897-84-2 MDL No. :MFCD00074995
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :STWNJQOCTNSGLJ-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :576450
Synonyms :

Calculated chemistry of [ 34897-84-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.94
TPSA : 46.25 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 : Yes
Log Kp (skin permeation) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 4.63 mg/ml ; 0.0338 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 8.93 mg/ml ; 0.0651 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.23
Solubility : 0.817 mg/ml ; 0.00596 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 34897-84-2 ]

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 [ 34897-84-2 ]

* 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 [ 34897-84-2 ]
  • Downstream synthetic route of [ 34897-84-2 ]

[ 34897-84-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2941-78-8 ]
  • [ 34897-84-2 ]
YieldReaction ConditionsOperation in experiment
93% With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 3.5 h; General procedure: To a suspension of lithium aluminum hydride (20.4 mmol) in THF (10 mL) was added benzoic acid (8.5 mmol) dissolved in THF (24 mL) dropwise over 20 minutes at room temperature. The reaction continued to stir at room temperature for 3.5 h, and then was quenched at 0 °C with H2O (10 mL). The suspension was filtered through a Celite plug with EtOAc (100 mL), washed with brine (30 mL), dried with MgSO4 and concentrated in vacuo.
Reference: [1] ACS Catalysis, 2013, vol. 3, # 4, p. 622 - 624
[2] Chemical Communications, 2017, vol. 53, # 1, p. 216 - 219
[3] Organic Letters, 2017, vol. 19, # 12, p. 3219 - 3222
[4] Tetrahedron Letters, 2017, vol. 58, # 40, p. 3795 - 3799
[5] Patent: US5190971, 1993, A,
[6] Journal of Organic Chemistry, 2008, vol. 73, # 11, p. 4252 - 4255
[7] Chemistry - A European Journal, 2012, vol. 18, # 18, p. 5530 - 5535
[8] Tetrahedron, 2014, vol. 70, # 34, p. 5114 - 5121
[9] Tetrahedron, 2014, vol. 70, # 34, p. 5114 - 5121
[10] Synthesis (Germany), 2014, vol. 46, # 24, p. 3365 - 3373
[11] Angewandte Chemie, International Edition, 2014, vol. 53, # 36, p. 9603 - 9607,5[12] Angewandte Chemie, 2014, vol. 126, # 36, p. 9757 - 9761,5
[13] Organic Letters, 2015, vol. 17, # 19, p. 4750 - 4753
[14] Organic Letters, 2018,
[15] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 9046 - 9074
[16] Organic and Biomolecular Chemistry, 2016, vol. 14, # 38, p. 8966 - 8970
[17] Angewandte Chemie - International Edition, 2016, vol. 55, # 49, p. 15272 - 15276[18] Angew. Chem., 2016, vol. 128, # 49, p. 15498 - 15502,5
[19] Organic Letters, 2017, vol. 19, # 19, p. 5236 - 5239
[20] Organic Letters, 2018, vol. 20, # 6, p. 1526 - 1529
[21] Organic Letters, 2018, vol. 20, # 10, p. 2939 - 2943
[22] Organic Letters, 2018, vol. 20, # 10, p. 2880 - 2883
  • 2
  • [ 3113-72-2 ]
  • [ 34897-84-2 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 9046 - 9074
  • 3
  • [ 2941-78-8 ]
  • [ 7664-93-9 ]
  • [ 34897-84-2 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1929, p. 583
Recommend Products
Same Skeleton Products

Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Alcohol Syntheses from Aldehydes, Ketones and Organometallics • Alcohols are Weakly Basic • Alcohols as Acids • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Aldehydes and Ketones Form Hemiacetals Reversibly • Aldol Addition • Alkene Hydration • Alkene Hydration • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • Appel Reaction • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Base-Catalyzed Hydration of α,β -Unsaturated Aldehydes and Ketones • Basicity of Amines • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Carboxylic Acids React with Alcohols to Form Esters • Chan-Lam Coupling Reaction • Chichibabin Reaction • Chloroalkane Synthesis with SOCI2 • Chromium Reagents for Alcohol Oxidation • Chugaev Reaction • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Corey-Kim Oxidation • Decarboxylation of 3-Ketoacids Yields Ketones • Decomposition of Lithium Aluminum Hydride by Protic Solvents • Deprotonation of Methylbenzene • Dess-Martin Oxidation • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Enamine Formation • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Geminal Diols and Acetals Can Be Hydrolyzed to Carbonyl Compounds • Grignard Reagents Transform Esters into Alcohols • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Haloalcohol Formation from an Alkene Through Electrophilic Addition • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogen and Alcohols Add to Alkenes by Electrophilic Attack • Halogenation of Benzene • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • HIO4 Oxidatively Degrades Vicinal Diols to Give Carbonyl Derivatives • Hofmann Elimination • Hofmann Rearrangement • Hydration of the Carbonyl Group • Hydride Reductions • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydride Reductions of Aldehydes and Ketones to Alcohols • Hydroboration-Oxidation • Hydroboration-Oxidation • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Haloalkanes • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Jones Oxidation • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Leuckart-Wallach Reaction • Mannich Reaction • Martin's Sulfurane Dehydrating Reagent • Methylation of Ammonia • Methylation of Ammonia • Mitsunobu Reaction • Moffatt Oxidation • Nitration of Benzene • Nitrosation of Amines • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Osmium Tetroxide Reacts with Alkenes to Give Vicinal Diols • Osmium TetroxideReacts with Alkenes to Give Vicinal Diols • Oxidation of Alcohols by DMSO • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxymercuration-Demercuration • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkenes by Dehydration of Alcohols • Preparation of Alkoxides with Alkyllithium • Preparation of Alkylbenzene • Preparation of Amines • Preparation of LDA • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alcohols • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reduction of an Ester to an Alcohol • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ring Opening of an Oxacyclopropane by Lithium Aluminum Hydride • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Ritter Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Vilsmeier Reagent • Strecker Synthesis • Sulfonation of Benzene • Swern Oxidation • Synthesis of 2-Amino Nitriles • Synthesis of Alcohols from Tertiary Ethers • Synthesis of an Alkyl Sulfonate • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Thiazolium Salt Catalysis in Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Thiazolium Salts Catalyze Aldehyde Coupling • Transesterification • Ugi Reaction • Use 1,3-dithiane to Prepare of α-Hydroxyketones • Vicinal Anti Dihydroxylation of Alkenes • Vilsmeier-Haack Reaction • Williamson Ether Syntheses
Historical Records

Related Functional Groups of
[ 34897-84-2 ]

Aryls

Chemical Structure| 57772-50-6

[ 57772-50-6 ]

(2-Amino-3-methylphenyl)methanol

Similarity: 1.00

Chemical Structure| 5344-90-1

[ 5344-90-1 ]

(2-Aminophenyl)methanol

Similarity: 1.00

Chemical Structure| 1009314-88-8

[ 1009314-88-8 ]

(4-Amino-1,3-phenylene)dimethanol

Similarity: 1.00

Chemical Structure| 873388-89-7

[ 873388-89-7 ]

(2-Amino-3,5-dimethylphenyl)methanol

Similarity: 1.00

Chemical Structure| 873388-89-7

[ 873388-89-7 ]

(2-Amino-3,5-dimethylphenyl)methanol

Similarity: 1.00

Alcohols

Chemical Structure| 57772-50-6

[ 57772-50-6 ]

(2-Amino-3-methylphenyl)methanol

Similarity: 1.00

Chemical Structure| 5344-90-1

[ 5344-90-1 ]

(2-Aminophenyl)methanol

Similarity: 1.00

Chemical Structure| 1009314-88-8

[ 1009314-88-8 ]

(4-Amino-1,3-phenylene)dimethanol

Similarity: 1.00

Chemical Structure| 873388-89-7

[ 873388-89-7 ]

(2-Amino-3,5-dimethylphenyl)methanol

Similarity: 1.00

Chemical Structure| 873388-89-7

[ 873388-89-7 ]

(2-Amino-3,5-dimethylphenyl)methanol

Similarity: 1.00

Amines

Chemical Structure| 57772-50-6

[ 57772-50-6 ]

(2-Amino-3-methylphenyl)methanol

Similarity: 1.00

Chemical Structure| 5344-90-1

[ 5344-90-1 ]

(2-Aminophenyl)methanol

Similarity: 1.00

Chemical Structure| 1009314-88-8

[ 1009314-88-8 ]

(4-Amino-1,3-phenylene)dimethanol

Similarity: 1.00

Chemical Structure| 873388-89-7

[ 873388-89-7 ]

(2-Amino-3,5-dimethylphenyl)methanol

Similarity: 1.00

Chemical Structure| 873388-89-7

[ 873388-89-7 ]

(2-Amino-3,5-dimethylphenyl)methanol

Similarity: 1.00

; ;