Home Cart 0 Sign in  
X

[ CAS No. 945262-21-5 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 945262-21-5
Chemical Structure| 945262-21-5
Chemical Structure| 945262-21-5
Structure of 945262-21-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 945262-21-5 ]

Related Doc. of [ 945262-21-5 ]

SDS
Alternatived Products of [ 945262-21-5 ]

Product Details of [ 945262-21-5 ]

CAS No. :945262-21-5 MDL No. :MFCD11847042
Formula : C7H4BrClF2 Boiling Point : 221.3±35.0°C at 760 mmHg
Linear Structure Formula :- InChI Key :-
M.W :241.46 g/mol Pubchem ID :53403079
Synonyms :

Calculated chemistry of of [ 945262-21-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.2
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 4.2
Log Po/w (MLOGP) : 4.51
Log Po/w (SILICOS-IT) : 4.32
Consensus Log Po/w : 3.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.042 mg/ml ; 0.000174 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.249 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.83
Solubility : 0.00353 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 945262-21-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Historical Records

Related Functional Groups of
[ 945262-21-5 ]

Fluorinated Building Blocks

Chemical Structure| 85070-47-9

[ 85070-47-9 ]

1-(Bromomethyl)-3-chloro-2-fluorobenzene

Similarity: 0.96

Chemical Structure| 206362-80-3

[ 206362-80-3 ]

4-(Bromomethyl)-1-chloro-2-fluorobenzene

Similarity: 0.90

Chemical Structure| 537013-52-8

[ 537013-52-8 ]

2-(Bromomethyl)-5-chloro-1,3-difluorobenzene

Similarity: 0.87

Chemical Structure| 874285-19-5

[ 874285-19-5 ]

1-(Bromomethyl)-2-chloro-3-fluorobenzene

Similarity: 0.85

Chemical Structure| 68220-26-8

[ 68220-26-8 ]

2-(Bromomethyl)-1-chloro-3-fluorobenzene

Similarity: 0.80

Chlorides

Chemical Structure| 85070-47-9

[ 85070-47-9 ]

1-(Bromomethyl)-3-chloro-2-fluorobenzene

Similarity: 0.96

Chemical Structure| 206362-80-3

[ 206362-80-3 ]

4-(Bromomethyl)-1-chloro-2-fluorobenzene

Similarity: 0.90

Chemical Structure| 537013-52-8

[ 537013-52-8 ]

2-(Bromomethyl)-5-chloro-1,3-difluorobenzene

Similarity: 0.87

Chemical Structure| 874285-19-5

[ 874285-19-5 ]

1-(Bromomethyl)-2-chloro-3-fluorobenzene

Similarity: 0.85

Chemical Structure| 68220-26-8

[ 68220-26-8 ]

2-(Bromomethyl)-1-chloro-3-fluorobenzene

Similarity: 0.80

Bromides

Chemical Structure| 85070-47-9

[ 85070-47-9 ]

1-(Bromomethyl)-3-chloro-2-fluorobenzene

Similarity: 0.96

Chemical Structure| 206362-80-3

[ 206362-80-3 ]

4-(Bromomethyl)-1-chloro-2-fluorobenzene

Similarity: 0.90

Chemical Structure| 537013-52-8

[ 537013-52-8 ]

2-(Bromomethyl)-5-chloro-1,3-difluorobenzene

Similarity: 0.87

Chemical Structure| 874285-19-5

[ 874285-19-5 ]

1-(Bromomethyl)-2-chloro-3-fluorobenzene

Similarity: 0.85

Chemical Structure| 68220-26-8

[ 68220-26-8 ]

2-(Bromomethyl)-1-chloro-3-fluorobenzene

Similarity: 0.80

Benzyl bromides

Chemical Structure| 85070-47-9

[ 85070-47-9 ]

1-(Bromomethyl)-3-chloro-2-fluorobenzene

Similarity: 0.96

Chemical Structure| 206362-80-3

[ 206362-80-3 ]

4-(Bromomethyl)-1-chloro-2-fluorobenzene

Similarity: 0.90

Chemical Structure| 537013-52-8

[ 537013-52-8 ]

2-(Bromomethyl)-5-chloro-1,3-difluorobenzene

Similarity: 0.87

Chemical Structure| 874285-19-5

[ 874285-19-5 ]

1-(Bromomethyl)-2-chloro-3-fluorobenzene

Similarity: 0.85

Chemical Structure| 68220-26-8

[ 68220-26-8 ]

2-(Bromomethyl)-1-chloro-3-fluorobenzene

Similarity: 0.80

Aryls

Chemical Structure| 85070-47-9

[ 85070-47-9 ]

1-(Bromomethyl)-3-chloro-2-fluorobenzene

Similarity: 0.96

Chemical Structure| 206362-80-3

[ 206362-80-3 ]

4-(Bromomethyl)-1-chloro-2-fluorobenzene

Similarity: 0.90

Chemical Structure| 537013-52-8

[ 537013-52-8 ]

2-(Bromomethyl)-5-chloro-1,3-difluorobenzene

Similarity: 0.87

Chemical Structure| 874285-19-5

[ 874285-19-5 ]

1-(Bromomethyl)-2-chloro-3-fluorobenzene

Similarity: 0.85

Chemical Structure| 68220-26-8

[ 68220-26-8 ]

2-(Bromomethyl)-1-chloro-3-fluorobenzene

Similarity: 0.80