Home Cart 0 Sign in  

[ CAS No. 2170881-31-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2170881-31-7
Chemical Structure| 2170881-31-7
Structure of 2170881-31-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2170881-31-7 ]

Related Doc. of [ 2170881-31-7 ]

Alternatived Products of [ 2170881-31-7 ]

Product Details of [ 2170881-31-7 ]

CAS No. :2170881-31-7 MDL No. :MFCD25953898
Formula : C7H10BF3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LVFOYTQDBQEMAZ-UHFFFAOYSA-N
M.W : 221.97 Pubchem ID :74788634
Synonyms :

Calculated chemistry of [ 2170881-31-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.93
TPSA : 58.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.11
Log Po/w (SILICOS-IT) : -0.64
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 4.0 mg/ml ; 0.018 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 6.06 mg/ml ; 0.0273 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.02
Solubility : 21.3 mg/ml ; 0.0959 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 2170881-31-7 ]

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:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 2170881-31-7 ]

Fluorinated Building Blocks

Chemical Structure| 1138450-30-2

[ 1138450-30-2 ]

(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)boronic acid

Similarity: 0.90

Chemical Structure| 1426958-36-2

[ 1426958-36-2 ]

1-Butyl-3-(trifluoromethyl)-1H-pyrazole

Similarity: 0.62

Chemical Structure| 1049730-40-6

[ 1049730-40-6 ]

1-(2,2-Difluoroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Similarity: 0.61

Chemical Structure| 345637-71-0

[ 345637-71-0 ]

2-(5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid

Similarity: 0.59

Chemical Structure| 344591-91-9

[ 344591-91-9 ]

(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid

Similarity: 0.57

Organoboron

Chemical Structure| 1138450-30-2

[ 1138450-30-2 ]

(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)boronic acid

Similarity: 0.90

Chemical Structure| 1146616-03-6

[ 1146616-03-6 ]

(1,3-Dimethyl-1H-pyrazol-4-yl)boronic acid

Similarity: 0.73

Chemical Structure| 847818-62-6

[ 847818-62-6 ]

(1,3,5-Trimethyl-1H-pyrazol-4-yl)boronic acid

Similarity: 0.72

Chemical Structure| 847818-57-9

[ 847818-57-9 ]

(1-Propyl-1H-pyrazol-4-yl)boronic acid

Similarity: 0.69

Chemical Structure| 847818-56-8

[ 847818-56-8 ]

1-Ethylpyrazole-4-boronic Acid

Similarity: 0.69

Trifluoromethyls

Chemical Structure| 1138450-30-2

[ 1138450-30-2 ]

(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)boronic acid

Similarity: 0.90

Chemical Structure| 1426958-36-2

[ 1426958-36-2 ]

1-Butyl-3-(trifluoromethyl)-1H-pyrazole

Similarity: 0.62

Chemical Structure| 345637-71-0

[ 345637-71-0 ]

2-(5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid

Similarity: 0.59

Chemical Structure| 344591-91-9

[ 344591-91-9 ]

(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid

Similarity: 0.57

Chemical Structure| 99498-65-4

[ 99498-65-4 ]

1-Phenyl-3-(trifluoromethyl)-1H-pyrazole

Similarity: 0.56

Related Parent Nucleus of
[ 2170881-31-7 ]

Pyrazoles

Chemical Structure| 1138450-30-2

[ 1138450-30-2 ]

(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)boronic acid

Similarity: 0.90

Chemical Structure| 1146616-03-6

[ 1146616-03-6 ]

(1,3-Dimethyl-1H-pyrazol-4-yl)boronic acid

Similarity: 0.73

Chemical Structure| 847818-62-6

[ 847818-62-6 ]

(1,3,5-Trimethyl-1H-pyrazol-4-yl)boronic acid

Similarity: 0.72

Chemical Structure| 847818-57-9

[ 847818-57-9 ]

(1-Propyl-1H-pyrazol-4-yl)boronic acid

Similarity: 0.69

Chemical Structure| 847818-56-8

[ 847818-56-8 ]

1-Ethylpyrazole-4-boronic Acid

Similarity: 0.69