Home Cart 0 Sign in  

[ CAS No. 90376-94-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90376-94-6
Chemical Structure| 90376-94-6
Structure of 90376-94-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 90376-94-6 ]

Related Doc. of [ 90376-94-6 ]

Alternatived Products of [ 90376-94-6 ]
Product Citations

Product Details of [ 90376-94-6 ]

CAS No. :90376-94-6 MDL No. :MFCD22576273
Formula : C8H4F3NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :LXJKAVDDRGVIQD-UHFFFAOYSA-N
M.W : 235.12 Pubchem ID :13730711
Synonyms :

Calculated chemistry of [ 90376-94-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.16
TPSA : 87.49 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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.55
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.83 mg/ml ; 0.0078 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.601 mg/ml ; 0.00256 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.67
Solubility : 5.07 mg/ml ; 0.0216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 90376-94-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338-P280 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 90376-94-6 ]

Fluorinated Building Blocks

Chemical Structure| 1289132-83-7

[ 1289132-83-7 ]

2-Formyl-6-(trifluoromethyl)nicotinic acid

Similarity: 0.94

Chemical Structure| 905273-56-5

[ 905273-56-5 ]

Dimethyl 6-(trifluoromethyl)pyridine-2,3-dicarboxylate

Similarity: 0.92

Chemical Structure| 261635-93-2

[ 261635-93-2 ]

2-Methyl-6-(trifluoromethyl)nicotinic acid

Similarity: 0.91

Chemical Structure| 131747-43-8

[ 131747-43-8 ]

2-Trifluoromethylnicotinic acid

Similarity: 0.88

Chemical Structure| 1707682-79-8

[ 1707682-79-8 ]

Methyl 2-formyl-6-(trifluoromethyl)nicotinate

Similarity: 0.87

Carboxylic Acids

Chemical Structure| 1289132-83-7

[ 1289132-83-7 ]

2-Formyl-6-(trifluoromethyl)nicotinic acid

Similarity: 0.94

Chemical Structure| 1211584-36-9

[ 1211584-36-9 ]

3-Methyl-6-(trifluoromethyl)picolinic acid

Similarity: 0.94

Chemical Structure| 261635-93-2

[ 261635-93-2 ]

2-Methyl-6-(trifluoromethyl)nicotinic acid

Similarity: 0.91

Chemical Structure| 131747-43-8

[ 131747-43-8 ]

2-Trifluoromethylnicotinic acid

Similarity: 0.88

Chemical Structure| 1708178-67-9

[ 1708178-67-9 ]

2-(Difluoromethyl)-6-methylnicotinic acid

Similarity: 0.87

Trifluoromethyls

Chemical Structure| 1289132-83-7

[ 1289132-83-7 ]

2-Formyl-6-(trifluoromethyl)nicotinic acid

Similarity: 0.94

Chemical Structure| 1211584-36-9

[ 1211584-36-9 ]

3-Methyl-6-(trifluoromethyl)picolinic acid

Similarity: 0.94

Chemical Structure| 905273-56-5

[ 905273-56-5 ]

Dimethyl 6-(trifluoromethyl)pyridine-2,3-dicarboxylate

Similarity: 0.92

Chemical Structure| 261635-93-2

[ 261635-93-2 ]

2-Methyl-6-(trifluoromethyl)nicotinic acid

Similarity: 0.91

Chemical Structure| 131747-43-8

[ 131747-43-8 ]

2-Trifluoromethylnicotinic acid

Similarity: 0.88

Related Parent Nucleus of
[ 90376-94-6 ]

Pyridines

Chemical Structure| 1289132-83-7

[ 1289132-83-7 ]

2-Formyl-6-(trifluoromethyl)nicotinic acid

Similarity: 0.94

Chemical Structure| 1211584-36-9

[ 1211584-36-9 ]

3-Methyl-6-(trifluoromethyl)picolinic acid

Similarity: 0.94

Chemical Structure| 905273-56-5

[ 905273-56-5 ]

Dimethyl 6-(trifluoromethyl)pyridine-2,3-dicarboxylate

Similarity: 0.92

Chemical Structure| 261635-93-2

[ 261635-93-2 ]

2-Methyl-6-(trifluoromethyl)nicotinic acid

Similarity: 0.91

Chemical Structure| 131747-43-8

[ 131747-43-8 ]

2-Trifluoromethylnicotinic acid

Similarity: 0.88