Home Cart 0 Sign in  

[ CAS No. 944401-57-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 944401-57-4
Chemical Structure| 944401-57-4
Structure of 944401-57-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 944401-57-4 ]

Related Doc. of [ 944401-57-4 ]

Alternatived Products of [ 944401-57-4 ]

Product Details of [ 944401-57-4 ]

CAS No. :944401-57-4 MDL No. :MFCD12923420
Formula : C12H16BF3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AHNBKJSRXQDYEO-UHFFFAOYSA-N
M.W : 288.07 Pubchem ID :57416499
Synonyms :

Calculated chemistry of [ 944401-57-4 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.58
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.12
TPSA : 57.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 3.14
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.175 mg/ml ; 0.000609 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.171 mg/ml ; 0.000595 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0206 mg/ml ; 0.0000714 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.14

Safety of [ 944401-57-4 ]

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

Application In Synthesis of [ 944401-57-4 ]

* 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 [ 944401-57-4 ]
  • Downstream synthetic route of [ 944401-57-4 ]

[ 944401-57-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 944401-56-3 ]
  • [ 73183-34-3 ]
  • [ 944401-57-4 ]
  • [ 106447-97-6 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 10, p. 774 - 779
[2] Patent: WO2008/98058, 2008, A1, . Location in patent: Page/Page column 62
[3] Patent: WO2007/84786, 2007, A1, . Location in patent: Page/Page column 93-94
[4] Patent: WO2012/109423, 2012, A1, . Location in patent: Page/Page column 20
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 944401-57-4 ]

Fluorinated Building Blocks

Chemical Structure| 1310405-06-1

[ 1310405-06-1 ]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine

Similarity: 0.88

Chemical Structure| 947249-01-6

[ 947249-01-6 ]

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

Similarity: 0.84

Chemical Structure| 1333319-46-2

[ 1333319-46-2 ]

tert-Butyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate

Similarity: 0.79

Chemical Structure| 1612287-99-6

[ 1612287-99-6 ]

4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

Similarity: 0.78

Chemical Structure| 2377611-69-1

[ 2377611-69-1 ]

2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine

Similarity: 0.77

Organoboron

Chemical Structure| 1310405-06-1

[ 1310405-06-1 ]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine

Similarity: 0.88

Chemical Structure| 1220219-94-2

[ 1220219-94-2 ]

4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

Similarity: 0.87

Chemical Structure| 947249-01-6

[ 947249-01-6 ]

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

Similarity: 0.84

Chemical Structure| 944401-73-4

[ 944401-73-4 ]

2-Amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isonicotinonitrile

Similarity: 0.83

Chemical Structure| 1333319-46-2

[ 1333319-46-2 ]

tert-Butyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate

Similarity: 0.79

Amines

Chemical Structure| 1220219-94-2

[ 1220219-94-2 ]

4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

Similarity: 0.87

Chemical Structure| 947249-01-6

[ 947249-01-6 ]

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

Similarity: 0.84

Chemical Structure| 944401-73-4

[ 944401-73-4 ]

2-Amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isonicotinonitrile

Similarity: 0.83

Chemical Structure| 1333319-46-2

[ 1333319-46-2 ]

tert-Butyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate

Similarity: 0.79

Chemical Structure| 1259285-61-4

[ 1259285-61-4 ]

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)aniline

Similarity: 0.77

Trifluoromethyls

Chemical Structure| 1310405-06-1

[ 1310405-06-1 ]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine

Similarity: 0.88

Chemical Structure| 947249-01-6

[ 947249-01-6 ]

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

Similarity: 0.84

Chemical Structure| 1333319-46-2

[ 1333319-46-2 ]

tert-Butyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate

Similarity: 0.79

Chemical Structure| 1612287-99-6

[ 1612287-99-6 ]

4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

Similarity: 0.78

Chemical Structure| 2377611-69-1

[ 2377611-69-1 ]

2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine

Similarity: 0.77

Related Parent Nucleus of
[ 944401-57-4 ]

Pyridines

Chemical Structure| 1310405-06-1

[ 1310405-06-1 ]

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridine

Similarity: 0.88

Chemical Structure| 1220219-94-2

[ 1220219-94-2 ]

4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

Similarity: 0.87

Chemical Structure| 947249-01-6

[ 947249-01-6 ]

5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

Similarity: 0.84

Chemical Structure| 944401-73-4

[ 944401-73-4 ]

2-Amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isonicotinonitrile

Similarity: 0.83

Chemical Structure| 1333319-46-2

[ 1333319-46-2 ]

tert-Butyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate

Similarity: 0.79