Home Cart 0 Sign in  
X

[ CAS No. 214917-68-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 214917-68-7
Chemical Structure| 214917-68-7
Chemical Structure| 214917-68-7
Structure of 214917-68-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 214917-68-7 ]

Related Doc. of [ 214917-68-7 ]

Alternatived Products of [ 214917-68-7 ]

Product Details of [ 214917-68-7 ]

CAS No. :214917-68-7 MDL No. :MFCD03094500
Formula : C7H4F2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NFIQGYBXSJQLSR-UHFFFAOYSA-N
M.W : 174.10 Pubchem ID :2778776
Synonyms :

Calculated chemistry of [ 214917-68-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.34
TPSA : 57.53 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.6 mg/ml ; 0.0092 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.39 mg/ml ; 0.00798 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.75
Solubility : 3.09 mg/ml ; 0.0177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 214917-68-7 ]

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
[ 214917-68-7 ]

Fluorinated Building Blocks

Chemical Structure| 123843-65-2

[ 123843-65-2 ]

2,6-Difluoro-4-methoxybenzoic acid

Similarity: 0.94

Chemical Structure| 65145-13-3

[ 65145-13-3 ]

2-Fluoro-4-hydroxybenzoic acid

Similarity: 0.93

Chemical Structure| 51446-30-1

[ 51446-30-1 ]

2-Fluoro-5-hydroxybenzoic acid

Similarity: 0.91

Chemical Structure| 84937-82-6

[ 84937-82-6 ]

Methyl 2,6-difluoro-4-methoxybenzoate

Similarity: 0.91

Chemical Structure| 67531-86-6

[ 67531-86-6 ]

2-Fluoro-6-hydroxybenzoic acid

Similarity: 0.89

Aryls

Chemical Structure| 123843-65-2

[ 123843-65-2 ]

2,6-Difluoro-4-methoxybenzoic acid

Similarity: 0.94

Chemical Structure| 65145-13-3

[ 65145-13-3 ]

2-Fluoro-4-hydroxybenzoic acid

Similarity: 0.93

Chemical Structure| 51446-30-1

[ 51446-30-1 ]

2-Fluoro-5-hydroxybenzoic acid

Similarity: 0.91

Chemical Structure| 84937-82-6

[ 84937-82-6 ]

Methyl 2,6-difluoro-4-methoxybenzoate

Similarity: 0.91

Chemical Structure| 67531-86-6

[ 67531-86-6 ]

2-Fluoro-6-hydroxybenzoic acid

Similarity: 0.89

Carboxylic Acids

Chemical Structure| 123843-65-2

[ 123843-65-2 ]

2,6-Difluoro-4-methoxybenzoic acid

Similarity: 0.94

Chemical Structure| 65145-13-3

[ 65145-13-3 ]

2-Fluoro-4-hydroxybenzoic acid

Similarity: 0.93

Chemical Structure| 51446-30-1

[ 51446-30-1 ]

2-Fluoro-5-hydroxybenzoic acid

Similarity: 0.91

Chemical Structure| 67531-86-6

[ 67531-86-6 ]

2-Fluoro-6-hydroxybenzoic acid

Similarity: 0.89

Chemical Structure| 28314-80-9

[ 28314-80-9 ]

2,4,6-Trifluorobenzoic acid

Similarity: 0.88