Home Cart 0 Sign in  
X

[ CAS No. 1214346-74-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1214346-74-3
Chemical Structure| 1214346-74-3
Chemical Structure| 1214346-74-3
Structure of 1214346-74-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1214346-74-3 ]

Related Doc. of [ 1214346-74-3 ]

Alternatived Products of [ 1214346-74-3 ]

Product Details of [ 1214346-74-3 ]

CAS No. :1214346-74-3 MDL No. :MFCD14698334
Formula : C8H8BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 246.06 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1214346-74-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.05
TPSA : 59.42 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.378 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.278 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.4 mg/ml ; 0.00163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 1214346-74-3 ]

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 [ 1214346-74-3 ]

* 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.

  • Downstream synthetic route of [ 1214346-74-3 ]

[ 1214346-74-3 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
With trifluoroacetic anhydride In N,N-dimethyl-formamide at 0 - 50℃; for 1h; 4.3 General procedure: Compound 1c (22.0 g, 84.6 mmol) was dissolved in N,N-dimethylformamide (130 mL), and trifluoroacetic anhydride (35.5 g, 169 mmol) was added under stirring at 0°C. The reaction liquid was stirred at 50°C. for 1 h. Water (200 mL) was added to the reaction liquid, and then ethyl acetate (100 mL4) was added for extraction. The organic phases were combined, washed successively with saturated sodium bicarbonate (200 mL3) and saturated brine (150 mL3), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The crude product was added to a mixed liquid of petroleum ether/ethyl acetate (8/1, 90 mL), and the mixture was stirred at room temperature for 2 h and then filtered to give compound 1d. 1H NMR (400 MHz, CDCl 3) δ 9.89 (br s, 1H), 7.75 (s, 1H), 4.46-4.41 (m, 2H), 2.44 (s, 3H), 1.43 (t, J=7.2 Hz, 3H).
With trifluoroacetic anhydride In N,N-dimethyl-formamide at 0 - 50℃; for 1h; 4.3 General procedure: Compound 1c (22.0 g, 84.6 mmol) was dissolved in N,N-dimethylformamide (130 mL), and trifluoroacetic anhydride (35.5 g, 169 mmol) was added under stirring at 0°C. The reaction liquid was stirred at 50°C. for 1 h. Water (200 mL) was added to the reaction liquid, and then ethyl acetate (100 mL4) was added for extraction. The organic phases were combined, washed successively with saturated sodium bicarbonate (200 mL3) and saturated brine (150 mL3), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The crude product was added to a mixed liquid of petroleum ether/ethyl acetate (8/1, 90 mL), and the mixture was stirred at room temperature for 2 h and then filtered to give compound 1d. 1H NMR (400 MHz, CDCl 3) δ 9.89 (br s, 1H), 7.75 (s, 1H), 4.46-4.41 (m, 2H), 2.44 (s, 3H), 1.43 (t, J=7.2 Hz, 3H).
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1214346-74-3 ]

Bromides

Chemical Structure| 1214329-07-3

[ 1214329-07-3 ]

Methyl 5-bromo-6-methoxypicolinate

Similarity: 0.92

Chemical Structure| 1214385-51-9

[ 1214385-51-9 ]

5-Bromo-6-hydroxypicolinic acid

Similarity: 0.90

Chemical Structure| 1214334-70-9

[ 1214334-70-9 ]

5-Bromo-6-methoxypicolinic acid

Similarity: 0.87

Chemical Structure| 77199-09-8

[ 77199-09-8 ]

Ethyl 5-bromopicolinate

Similarity: 0.86

Chemical Structure| 29682-15-3

[ 29682-15-3 ]

Methyl 5-bromopicolinate

Similarity: 0.84

Alcohols

Chemical Structure| 1214385-51-9

[ 1214385-51-9 ]

5-Bromo-6-hydroxypicolinic acid

Similarity: 0.90

Chemical Structure| 1260883-63-3

[ 1260883-63-3 ]

Methyl 5,6-dihydroxypicolinate

Similarity: 0.75

Chemical Structure| 50501-35-4

[ 50501-35-4 ]

Ethyl 5-(hydroxymethyl)picolinate

Similarity: 0.74

Chemical Structure| 1256791-78-2

[ 1256791-78-2 ]

Methyl 5-hydroxy-6-methoxypicolinate

Similarity: 0.71

Chemical Structure| 115185-81-4

[ 115185-81-4 ]

6-Hydroxy-3-methylpicolinic acid

Similarity: 0.71

Esters

Chemical Structure| 1214329-07-3

[ 1214329-07-3 ]

Methyl 5-bromo-6-methoxypicolinate

Similarity: 0.92

Chemical Structure| 77199-09-8

[ 77199-09-8 ]

Ethyl 5-bromopicolinate

Similarity: 0.86

Chemical Structure| 29682-15-3

[ 29682-15-3 ]

Methyl 5-bromopicolinate

Similarity: 0.84

Chemical Structure| 845306-08-3

[ 845306-08-3 ]

tert-Butyl 5-bromopicolinate

Similarity: 0.83

Chemical Structure| 794592-13-5

[ 794592-13-5 ]

Ethyl 5-bromo-3-methylpicolinate

Similarity: 0.82

Related Parent Nucleus of
[ 1214346-74-3 ]

Pyridines

Chemical Structure| 1214329-07-3

[ 1214329-07-3 ]

Methyl 5-bromo-6-methoxypicolinate

Similarity: 0.92

Chemical Structure| 1214385-51-9

[ 1214385-51-9 ]

5-Bromo-6-hydroxypicolinic acid

Similarity: 0.90

Chemical Structure| 1214334-70-9

[ 1214334-70-9 ]

5-Bromo-6-methoxypicolinic acid

Similarity: 0.87

Chemical Structure| 77199-09-8

[ 77199-09-8 ]

Ethyl 5-bromopicolinate

Similarity: 0.86

Chemical Structure| 29682-15-3

[ 29682-15-3 ]

Methyl 5-bromopicolinate

Similarity: 0.84