Home Cart 0 Sign in  
X

[ CAS No. 561304-41-4 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 561304-41-4
Chemical Structure| 561304-41-4
Chemical Structure| 561304-41-4
Structure of 561304-41-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 561304-41-4 ]

Related Doc. of [ 561304-41-4 ]

Alternatived Products of [ 561304-41-4 ]

Product Details of [ 561304-41-4 ]

CAS No. :561304-41-4 MDL No. :MFCD08669644
Formula : C8H6F3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BQPQFVVEWXYRMH-UHFFFAOYSA-N
M.W :221.13 g/mol Pubchem ID :11746172
Synonyms :

Calculated chemistry of [ 561304-41-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.49
TPSA : 72.55 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.289 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0474 mg/ml ; 0.000214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.98 mg/ml ; 0.00897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 561304-41-4 ]

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:
Historical Records

Related Functional Groups of
[ 561304-41-4 ]

Fluorinated Building Blocks

Chemical Structure| 175278-22-5

[ 175278-22-5 ]

4-Amino-3-(trifluoromethoxy)benzoic acid

Similarity: 0.96

Chemical Structure| 457097-93-7

[ 457097-93-7 ]

Methyl 4-amino-3-(trifluoromethoxy)benzoate

Similarity: 0.93

Chemical Structure| 330-12-1

[ 330-12-1 ]

4-(Trifluoromethoxy)benzoic acid

Similarity: 0.77

Chemical Structure| 1014-81-9

[ 1014-81-9 ]

3-(Trifluoromethoxy)benzoic acid

Similarity: 0.76

Chemical Structure| 874774-41-1

[ 874774-41-1 ]

2-Amino-3-bromo-5-(trifluoromethoxy)benzoic acid

Similarity: 0.75

Aryls

Chemical Structure| 175278-22-5

[ 175278-22-5 ]

4-Amino-3-(trifluoromethoxy)benzoic acid

Similarity: 0.96

Chemical Structure| 457097-93-7

[ 457097-93-7 ]

Methyl 4-amino-3-(trifluoromethoxy)benzoate

Similarity: 0.93

Chemical Structure| 5121-34-6

[ 5121-34-6 ]

Methyl 2-amino-3-methoxybenzoate

Similarity: 0.82

Chemical Structure| 2840-26-8

[ 2840-26-8 ]

3-Amino-4-methoxybenzoic acid

Similarity: 0.80

Chemical Structure| 2486-69-3

[ 2486-69-3 ]

4-Amino-3-methoxybenzoic acid

Similarity: 0.80

Ethers

Chemical Structure| 175278-22-5

[ 175278-22-5 ]

4-Amino-3-(trifluoromethoxy)benzoic acid

Similarity: 0.96

Chemical Structure| 457097-93-7

[ 457097-93-7 ]

Methyl 4-amino-3-(trifluoromethoxy)benzoate

Similarity: 0.93

Chemical Structure| 5121-34-6

[ 5121-34-6 ]

Methyl 2-amino-3-methoxybenzoate

Similarity: 0.82

Chemical Structure| 2840-26-8

[ 2840-26-8 ]

3-Amino-4-methoxybenzoic acid

Similarity: 0.80

Chemical Structure| 2486-69-3

[ 2486-69-3 ]

4-Amino-3-methoxybenzoic acid

Similarity: 0.80

Amines

Chemical Structure| 175278-22-5

[ 175278-22-5 ]

4-Amino-3-(trifluoromethoxy)benzoic acid

Similarity: 0.96

Chemical Structure| 457097-93-7

[ 457097-93-7 ]

Methyl 4-amino-3-(trifluoromethoxy)benzoate

Similarity: 0.93

Chemical Structure| 5121-34-6

[ 5121-34-6 ]

Methyl 2-amino-3-methoxybenzoate

Similarity: 0.82

Chemical Structure| 2840-26-8

[ 2840-26-8 ]

3-Amino-4-methoxybenzoic acid

Similarity: 0.80

Chemical Structure| 2486-69-3

[ 2486-69-3 ]

4-Amino-3-methoxybenzoic acid

Similarity: 0.80

Carboxylic Acids

Chemical Structure| 175278-22-5

[ 175278-22-5 ]

4-Amino-3-(trifluoromethoxy)benzoic acid

Similarity: 0.96

Chemical Structure| 2840-26-8

[ 2840-26-8 ]

3-Amino-4-methoxybenzoic acid

Similarity: 0.80

Chemical Structure| 2486-69-3

[ 2486-69-3 ]

4-Amino-3-methoxybenzoic acid

Similarity: 0.80

Chemical Structure| 4294-95-5

[ 4294-95-5 ]

2-Amino-4-methoxybenzoic acid

Similarity: 0.77

Chemical Structure| 864293-44-7

[ 864293-44-7 ]

2-Amino-5-bromo-3-methoxybenzoic acid

Similarity: 0.77

Trifluoromethyls

Chemical Structure| 175278-22-5

[ 175278-22-5 ]

4-Amino-3-(trifluoromethoxy)benzoic acid

Similarity: 0.96

Chemical Structure| 457097-93-7

[ 457097-93-7 ]

Methyl 4-amino-3-(trifluoromethoxy)benzoate

Similarity: 0.93

Chemical Structure| 330-12-1

[ 330-12-1 ]

4-(Trifluoromethoxy)benzoic acid

Similarity: 0.77

Chemical Structure| 1014-81-9

[ 1014-81-9 ]

3-(Trifluoromethoxy)benzoic acid

Similarity: 0.76

Chemical Structure| 874774-41-1

[ 874774-41-1 ]

2-Amino-3-bromo-5-(trifluoromethoxy)benzoic acid

Similarity: 0.75