Home Cart 0 Sign in  

[ CAS No. 151169-68-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 151169-68-5
Chemical Structure| 151169-68-5
Structure of 151169-68-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 151169-68-5 ]

Related Doc. of [ 151169-68-5 ]

Alternatived Products of [ 151169-68-5 ]

Product Details of [ 151169-68-5 ]

CAS No. :151169-68-5 MDL No. :MFCD01075704
Formula : C9H9BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :IEMLKNHGGSYOMP-ZZXKWVIFSA-N
M.W : 191.98 Pubchem ID :5288001
Synonyms :

Calculated chemistry of [ 151169-68-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 52.94
TPSA : 77.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : -0.64
Log Po/w (MLOGP) : 0.17
Log Po/w (SILICOS-IT) : -0.85
Consensus Log Po/w : -0.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.64
Solubility : 4.39 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 1.95 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.76
Solubility : 33.7 mg/ml ; 0.176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 151169-68-5 ]

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

Application In Synthesis of [ 151169-68-5 ]

* 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 [ 151169-68-5 ]

[ 151169-68-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 151169-68-5 ]
  • [ 256443-81-9 ]
  • [ 717107-24-9 ]
YieldReaction ConditionsOperation in experiment
50% With potassium carbonate In 1,2-dimethoxyethane; ethanol; water at 90℃; for 6h; 17 Example 17 Synthesis of 3-{4-[4-(3,5-dichloro-pyridin-4-ylmethyl)-7-methoxy-phthalazin-1-yl]-phenyl}- acrylic acid (compound 8) Example 17 Synthesis of 3-{4-[4-(3,5-dichloro-pyridin-4-ylmethyl)-7-methoxy-phthalazin-1-yl]-phenyl}- acrylic acid (compound 8) To a mixture of intermediate 1 (300 mg, 0.84 mmol, 1 eq.), 4- (2-carboxy-vinyl)- phenylboronic acid (178 mg, 0.92 mmol, 1.1 eq. ) and palladium tetrakis (triphenylphosphine) (49 mg, 5% mol), a mixture OF 2 N aqueous solution of potassium carbonate (1.27 ml), DME (10 ml) and ethanol (0.5 ml) previously flushed with nitrogen, was added at room temperature under an inert argon atmosphere. The reaction mixture was stirred at 90°C for 6 hours, then water (15 ml) was added. The aqueous phase was washed with ethyl acetate (15 ml x 3) and acidified with a 5% aqueous solution of citric acid until pH=6. The product was extracted with dichloromethane (15 ml x 2) and the combined organic layers were dried over NA2S04. The solvent was evaporated in vacuo to give compound 8 (195 mg, 0.41 mmol, 50% yield). [M+H] + 466 NMR DMSO D6 : 8.70 (s, 2H, Py); 8.57 (d, 1H, JHH=9. 4 Hz, *CH=CH-C-OMe); 7.92-7. 77 (m, 4H, C-* (CH=CH) 2); 7.81-7. 76 (m, 1H, CH=*CH-C-Ome); 7.71 (d, 1H, JHH=16.3, Ar- *CH); 7.32 (d, 1H, JHH=2. 5 Hz, C=*CH-C); 6.66 (d, 1H, CH=*CH-COOH); 5.03 (s, 2H, *CH2-Py); 3.90 (s, 3H, OMe).
  • 2
  • [ 151169-68-5 ]
  • [ 725228-49-9 ]
  • [ 1411992-66-9 ]
YieldReaction ConditionsOperation in experiment
With dmap; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane; N,N-dimethyl-formamide at 20℃; for 2h; 7.A.8 Step-8 Step-8 [0400] Coupling reaction of aryl boronic acids were carried out as per general procedure described in Step-4 above. The details of compounds synthesized are as below in Table 15. tert-butyl 3-(piperidin-4-yl) benzylcarbamate. (1.0 eq.), EDCI (1.5 eq.), HOBT (1.1 eq.), DMAP (1.1 eq.), DCM (100 vol), DMF (2 vol) RT, 2 h, 88%. Crude product was used for next step
  • 3
  • [ 151169-68-5 ]
  • [ 725228-49-9 ]
  • (E)-4-(3-(4-(3-(aminomethyl)phenyl)piperidin-1-yl)-3-oxoprop-1-enyl)phenylboronic acid hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap; benzotriazol-1-ol / dichloromethane; N,N-dimethyl-formamide / 2 h / 20 °C 2.1: trifluoroacetic acid / dichloromethane / 14 h / 20 °C 2.2: 0.5 h / Inert atmosphere
  • 4
  • [ 151169-68-5 ]
  • (nosyl)ethyl-4-((3-azidopropyl)carbamoyl)-2-iodobenzoic amide [ No CAS ]
  • C28H27N7O8S [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With potassium phosphate; bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)] In ethanol; water at 50℃; for 2h;
  • 5
  • [ 3480-65-7 ]
  • [ 151169-68-5 ]
  • C18H15BN2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With di(rhodium)tetracarbonyl dichloride; di-<i>tert</i>-butyl dicarbonate In 1,4-dioxane at 130℃; for 6h;
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 151169-68-5 ]

Organoboron

Chemical Structure| 159896-15-8

[ 159896-15-8 ]

(E)-3-(4-Boronophenyl)acrylic acid

Similarity: 1.00

Chemical Structure| 843662-48-6

[ 843662-48-6 ]

(E)-3-(3-boronophenyl)acrylic acid

Similarity: 0.98

Chemical Structure| 216144-91-1

[ 216144-91-1 ]

3-(3-Boronophenyl)acrylic acid

Similarity: 0.98

Chemical Structure| 374105-86-9

[ 374105-86-9 ]

3-(2-Boronophenyl)acrylic acid

Similarity: 0.91

Chemical Structure| 179942-50-8

[ 179942-50-8 ]

(4-(3-Methoxy-3-oxoprop-1-en-1-yl)phenyl)boronic acid

Similarity: 0.90

Aryls

Chemical Structure| 159896-15-8

[ 159896-15-8 ]

(E)-3-(4-Boronophenyl)acrylic acid

Similarity: 1.00

Chemical Structure| 843662-48-6

[ 843662-48-6 ]

(E)-3-(3-boronophenyl)acrylic acid

Similarity: 0.98

Chemical Structure| 216144-91-1

[ 216144-91-1 ]

3-(3-Boronophenyl)acrylic acid

Similarity: 0.98

Chemical Structure| 374105-86-9

[ 374105-86-9 ]

3-(2-Boronophenyl)acrylic acid

Similarity: 0.91

Chemical Structure| 179942-50-8

[ 179942-50-8 ]

(4-(3-Methoxy-3-oxoprop-1-en-1-yl)phenyl)boronic acid

Similarity: 0.90

Alkenes

Chemical Structure| 159896-15-8

[ 159896-15-8 ]

(E)-3-(4-Boronophenyl)acrylic acid

Similarity: 1.00

Chemical Structure| 843662-48-6

[ 843662-48-6 ]

(E)-3-(3-boronophenyl)acrylic acid

Similarity: 0.98

Chemical Structure| 216144-91-1

[ 216144-91-1 ]

3-(3-Boronophenyl)acrylic acid

Similarity: 0.98

Chemical Structure| 374105-86-9

[ 374105-86-9 ]

3-(2-Boronophenyl)acrylic acid

Similarity: 0.91

Chemical Structure| 179942-50-8

[ 179942-50-8 ]

(4-(3-Methoxy-3-oxoprop-1-en-1-yl)phenyl)boronic acid

Similarity: 0.90

Carboxylic Acids

Chemical Structure| 159896-15-8

[ 159896-15-8 ]

(E)-3-(4-Boronophenyl)acrylic acid

Similarity: 1.00

Chemical Structure| 843662-48-6

[ 843662-48-6 ]

(E)-3-(3-boronophenyl)acrylic acid

Similarity: 0.98

Chemical Structure| 216144-91-1

[ 216144-91-1 ]

3-(3-Boronophenyl)acrylic acid

Similarity: 0.98

Chemical Structure| 374105-86-9

[ 374105-86-9 ]

3-(2-Boronophenyl)acrylic acid

Similarity: 0.91