Home Cart 0 Sign in  
X

[ CAS No. 939990-10-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 939990-10-0
Chemical Structure| 939990-10-0
Chemical Structure| 939990-10-0
Structure of 939990-10-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 939990-10-0 ]

Related Doc. of [ 939990-10-0 ]

Alternatived Products of [ 939990-10-0 ]

Product Details of [ 939990-10-0 ]

CAS No. :939990-10-0 MDL No. :MFCD13194304
Formula : C6H2Cl2FI Boiling Point : -
Linear Structure Formula :- InChI Key :BNDDNJADWILQIT-UHFFFAOYSA-N
M.W : 290.89 Pubchem ID :50998603
Synonyms :

Calculated chemistry of [ 939990-10-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.14
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 3.93
Log Po/w (WLOGP) : 4.16
Log Po/w (MLOGP) : 4.78
Log Po/w (SILICOS-IT) : 4.53
Consensus Log Po/w : 3.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.00795 mg/ml ; 0.0000273 mol/l
Class : Moderately soluble
Log S (Ali) : -3.63
Solubility : 0.0683 mg/ml ; 0.000235 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.85
Solubility : 0.00409 mg/ml ; 0.0000141 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 939990-10-0 ]

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
[ 939990-10-0 ]

Fluorinated Building Blocks

Chemical Structure| 101335-11-9

[ 101335-11-9 ]

2-Chloro-4-fluoro-1-iodobenzene

Similarity: 0.90

Chemical Structure| 127654-70-0

[ 127654-70-0 ]

1-Chloro-3-fluoro-2-iodobenzene

Similarity: 0.87

Chemical Structure| 6797-79-1

[ 6797-79-1 ]

4-Chloro-2-fluoroiodobenzene

Similarity: 0.79

Chemical Structure| 156150-67-3

[ 156150-67-3 ]

2-Chloro-1-fluoro-4-iodobenzene

Similarity: 0.79

Chemical Structure| 72373-82-1

[ 72373-82-1 ]

1-Chloro-2-fluoro-3-iodobenzene

Similarity: 0.76

Aryls

Chemical Structure| 101335-11-9

[ 101335-11-9 ]

2-Chloro-4-fluoro-1-iodobenzene

Similarity: 0.90

Chemical Structure| 127654-70-0

[ 127654-70-0 ]

1-Chloro-3-fluoro-2-iodobenzene

Similarity: 0.87

Chemical Structure| 6797-79-1

[ 6797-79-1 ]

4-Chloro-2-fluoroiodobenzene

Similarity: 0.79

Chemical Structure| 156150-67-3

[ 156150-67-3 ]

2-Chloro-1-fluoro-4-iodobenzene

Similarity: 0.79

Chemical Structure| 72373-82-1

[ 72373-82-1 ]

1-Chloro-2-fluoro-3-iodobenzene

Similarity: 0.76

Chlorides

Chemical Structure| 101335-11-9

[ 101335-11-9 ]

2-Chloro-4-fluoro-1-iodobenzene

Similarity: 0.90

Chemical Structure| 127654-70-0

[ 127654-70-0 ]

1-Chloro-3-fluoro-2-iodobenzene

Similarity: 0.87

Chemical Structure| 6797-79-1

[ 6797-79-1 ]

4-Chloro-2-fluoroiodobenzene

Similarity: 0.79

Chemical Structure| 156150-67-3

[ 156150-67-3 ]

2-Chloro-1-fluoro-4-iodobenzene

Similarity: 0.79

Chemical Structure| 72373-82-1

[ 72373-82-1 ]

1-Chloro-2-fluoro-3-iodobenzene

Similarity: 0.76