Home Cart 0 Sign in  
X

[ CAS No. 1151802-02-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1151802-02-6
Chemical Structure| 1151802-02-6
Chemical Structure| 1151802-02-6
Structure of 1151802-02-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1151802-02-6 ]

Related Doc. of [ 1151802-02-6 ]

Alternatived Products of [ 1151802-02-6 ]

Product Details of [ 1151802-02-6 ]

CAS No. :1151802-02-6 MDL No. :MFCD28098174
Formula : C8H4ClFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 182.58 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1151802-02-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.51
TPSA : 25.78 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.282 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.43 mg/ml ; 0.00784 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0109 mg/ml ; 0.0000598 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 1151802-02-6 ]

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 [ 1151802-02-6 ]

* 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 [ 1151802-02-6 ]

[ 1151802-02-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2765457-21-2 ]
  • [ 1151802-02-6 ]
  • [ 2765374-99-8 ]
YieldReaction ConditionsOperation in experiment
With Pd[t-Bu2P(4-NMe2C6H4)]2Cl2; potassium carbonate In N,N-dimethyl-formamide at 110℃; for 2h; Inert atmosphere; 152 Example 144: 4-[3-(5-Fluoro-2-pyridyl)-1-methyl-pyrazol-4-yl]-1-methyl-pyrrolo[2,3- b]pyridine. General procedure: A mixture of 2-(3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-hydroxy-4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-uide lithium salt (Intermediate 5, 50 mg, 0.157 mmol), 4- bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine (38.3 mg, 0.181 mmol), Pd(amphos)Cl2 (5.8 mg, 0.008 mmol), and K2CO3 (45.6 mg, 0.33 mol) in DMF (1.5 mL) and water (0.25 mL), was heated under N2, at 110°C for 2 h. The reaction mixture was cooled to room temperature and filtered. The resulting filtrate was concentrated under reduced pressure and purified (HPLC: Column: Boston Prime C18150*30mm*5µm; Condition: A: water(0.05%NH3H2O)/ B: CH3C; at the beginning: A (74%) and B (26%) gradient to at the end: A: (44%) and B (56%); Gradient Time(min) 7; 100% B Hold Time(min) 0; Flow Rate(ml/min) 30) to afford the title compound. The title compound was lyophilized to give an off-white solid (21 mg, 43 %). MS (ESI): mass calcd. for C17H14FN5, 307.1; m/z found, 308.1 [M+H]+.1H NMR (400 MHz, CDCl3) δ 8.47 (d, J = 3.0 Hz, 1H), 8.28 (d, J = 4.8 Hz, 1H), 7.68 (s, 1H), 7.33 - 7.28 (m, 1H), 7.26 - 7.19 (m, 1H), 7.10 (d, J = 3.5 Hz, 1H), 6.95 (d, J = 5.0 Hz, 1H), 6.16 (d, J = 3.5 Hz, 1H), 4.08 (s, 3H), 3.90 (s, 3H).
With Pd[t-Bu2P(4-NMe2C6H4)]2Cl2; potassium carbonate In N,N-dimethyl-formamide at 110℃; for 2h; Inert atmosphere; 152 Example 144: 4-[3-(5-Fluoro-2-pyridyl)-1-methyl-pyrazol-4-yl]-1-methyl-pyrrolo[2,3- b]pyridine. General procedure: A mixture of 2-(3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-hydroxy-4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-uide lithium salt (Intermediate 5, 50 mg, 0.157 mmol), 4- bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine (38.3 mg, 0.181 mmol), Pd(amphos)Cl2 (5.8 mg, 0.008 mmol), and K2CO3 (45.6 mg, 0.33 mol) in DMF (1.5 mL) and water (0.25 mL), was heated under N2, at 110°C for 2 h. The reaction mixture was cooled to room temperature and filtered. The resulting filtrate was concentrated under reduced pressure and purified (HPLC: Column: Boston Prime C18150*30mm*5µm; Condition: A: water(0.05%NH3H2O)/ B: CH3C; at the beginning: A (74%) and B (26%) gradient to at the end: A: (44%) and B (56%); Gradient Time(min) 7; 100% B Hold Time(min) 0; Flow Rate(ml/min) 30) to afford the title compound. The title compound was lyophilized to give an off-white solid (21 mg, 43 %). MS (ESI): mass calcd. for C17H14FN5, 307.1; m/z found, 308.1 [M+H]+.1H NMR (400 MHz, CDCl3) δ 8.47 (d, J = 3.0 Hz, 1H), 8.28 (d, J = 4.8 Hz, 1H), 7.68 (s, 1H), 7.33 - 7.28 (m, 1H), 7.26 - 7.19 (m, 1H), 7.10 (d, J = 3.5 Hz, 1H), 6.95 (d, J = 5.0 Hz, 1H), 6.16 (d, J = 3.5 Hz, 1H), 4.08 (s, 3H), 3.90 (s, 3H).
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1151802-02-6 ]

Fluorinated Building Blocks

Chemical Structure| 1195251-01-4

[ 1195251-01-4 ]

4-Chloro-3-fluoro-2-methylpyridine

Similarity: 0.62

Chemical Structure| 1241725-81-4

[ 1241725-81-4 ]

(4-Fluoropyridin-2-yl)methanamine hydrochloride

Similarity: 0.59

Chemical Structure| 391-82-2

[ 391-82-2 ]

4-Chloro-7-fluoroquinoline

Similarity: 0.59

Chemical Structure| 391-77-5

[ 391-77-5 ]

4-Chloro-6-fluoroquinoline

Similarity: 0.59

Chemical Structure| 63010-72-0

[ 63010-72-0 ]

4-Chloro-8-fluoroquinoline

Similarity: 0.58

Chlorides

Chemical Structure| 249889-68-7

[ 249889-68-7 ]

8-Chloro-2-methoxy-1,5-naphthyridine

Similarity: 0.70

Chemical Structure| 952059-69-7

[ 952059-69-7 ]

8-Chloro-3-methoxy-1,5-naphthyridine

Similarity: 0.70

Chemical Structure| 15513-48-1

[ 15513-48-1 ]

4-Chloro-2,6-dimethyl-3-nitropyridine

Similarity: 0.67

Chemical Structure| 357263-48-0

[ 357263-48-0 ]

7-Chloro-1H-pyrrolo[3,2-b]pyridine

Similarity: 0.66

Chemical Structure| 23056-35-1

[ 23056-35-1 ]

4-Chloro-2-methyl-3-nitropyridine

Similarity: 0.65

Related Parent Nucleus of
[ 1151802-02-6 ]

Naphthyridines

Chemical Structure| 249889-68-7

[ 249889-68-7 ]

8-Chloro-2-methoxy-1,5-naphthyridine

Similarity: 0.70

Chemical Structure| 952059-69-7

[ 952059-69-7 ]

8-Chloro-3-methoxy-1,5-naphthyridine

Similarity: 0.70

Chemical Structure| 7689-62-5

[ 7689-62-5 ]

2-Chloro-1,5-naphthyridine

Similarity: 0.65

Chemical Structure| 764717-61-5

[ 764717-61-5 ]

2-Chloro-6-methyl-1,5-naphthyridine

Similarity: 0.65

Chemical Structure| 254-79-5

[ 254-79-5 ]

1,5-Naphthyridine

Similarity: 0.64