Home Cart 0 Sign in  
X

[ CAS No. 362601-90-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 362601-90-9
Chemical Structure| 362601-90-9
Chemical Structure| 362601-90-9
Structure of 362601-90-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 362601-90-9 ]

Related Doc. of [ 362601-90-9 ]

Alternatived Products of [ 362601-90-9 ]

Product Details of [ 362601-90-9 ]

CAS No. :362601-90-9 MDL No. :MFCD03093800
Formula : C8H6F2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UDBLTZWJCWPYBA-UHFFFAOYSA-N
M.W :172.13 Pubchem ID :2779364
Synonyms :

Calculated chemistry of [ 362601-90-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.64
TPSA : 26.3 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) : -5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.159 mg/ml ; 0.000922 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.105 mg/ml ; 0.000607 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.162 mg/ml ; 0.00094 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 362601-90-9 ]

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:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 362601-90-9 ]

Fluorinated Building Blocks

Chemical Structure| 394-35-4

[ 394-35-4 ]

Methyl 2-fluorobenzoate

Similarity: 0.98

Chemical Structure| 2967-93-3

[ 2967-93-3 ]

Methyl 2-fluoro-5-methylbenzoate

Similarity: 0.98

Chemical Structure| 74733-25-8

[ 74733-25-8 ]

Methyl 3-fluoro-4-formylbenzoate

Similarity: 0.96

Chemical Structure| 443-26-5

[ 443-26-5 ]

Ethyl 2-fluorobenzoate

Similarity: 0.94

Chemical Structure| 180636-50-4

[ 180636-50-4 ]

Methyl 4-fluoro-3-methylbenzoate

Similarity: 0.94

Aryls

Chemical Structure| 394-35-4

[ 394-35-4 ]

Methyl 2-fluorobenzoate

Similarity: 0.98

Chemical Structure| 2967-93-3

[ 2967-93-3 ]

Methyl 2-fluoro-5-methylbenzoate

Similarity: 0.98

Chemical Structure| 74733-25-8

[ 74733-25-8 ]

Methyl 3-fluoro-4-formylbenzoate

Similarity: 0.96

Chemical Structure| 443-26-5

[ 443-26-5 ]

Ethyl 2-fluorobenzoate

Similarity: 0.94

Chemical Structure| 180636-50-4

[ 180636-50-4 ]

Methyl 4-fluoro-3-methylbenzoate

Similarity: 0.94

Esters

Chemical Structure| 394-35-4

[ 394-35-4 ]

Methyl 2-fluorobenzoate

Similarity: 0.98

Chemical Structure| 2967-93-3

[ 2967-93-3 ]

Methyl 2-fluoro-5-methylbenzoate

Similarity: 0.98

Chemical Structure| 74733-25-8

[ 74733-25-8 ]

Methyl 3-fluoro-4-formylbenzoate

Similarity: 0.96

Chemical Structure| 443-26-5

[ 443-26-5 ]

Ethyl 2-fluorobenzoate

Similarity: 0.94

Chemical Structure| 180636-50-4

[ 180636-50-4 ]

Methyl 4-fluoro-3-methylbenzoate

Similarity: 0.94