Home Cart 0 Sign in  

[ CAS No. 123688-59-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 123688-59-5
Chemical Structure| 123688-59-5
Structure of 123688-59-5 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 123688-59-5 ]

Related Doc. of [ 123688-59-5 ]

Alternatived Products of [ 123688-59-5 ]
Product Citations

Product Details of [ 123688-59-5 ]

CAS No. :123688-59-5 MDL No. :MFCD11845964
Formula : C7H2BrF2N Boiling Point : -
Linear Structure Formula :- InChI Key :LRMUGJVHRUVMHP-UHFFFAOYSA-N
M.W : 218.00 Pubchem ID :14794290
Synonyms :

Calculated chemistry of [ 123688-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.77
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.141 mg/ml ; 0.000647 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.459 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0274 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 123688-59-5 ]

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:
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 123688-59-5 ]

Fluorinated Building Blocks

Chemical Structure| 133059-44-6

[ 133059-44-6 ]

4-Bromo-3-fluorobenzonitrile

Similarity: 0.94

Chemical Structure| 916792-15-9

[ 916792-15-9 ]

4-Bromo-5-fluoro-2-methylbenzonitrile

Similarity: 0.90

Chemical Structure| 79630-23-2

[ 79630-23-2 ]

3-Bromo-4-fluorobenzonitrile

Similarity: 0.88

Chemical Structure| 840481-82-5

[ 840481-82-5 ]

3-Bromo-2-fluorobenzonitrile

Similarity: 0.85

Chemical Structure| 133541-45-4

[ 133541-45-4 ]

4-Bromo-2,5-difluorobenzonitrile

Similarity: 0.85

Aryls

Chemical Structure| 133059-44-6

[ 133059-44-6 ]

4-Bromo-3-fluorobenzonitrile

Similarity: 0.94

Chemical Structure| 916792-15-9

[ 916792-15-9 ]

4-Bromo-5-fluoro-2-methylbenzonitrile

Similarity: 0.90

Chemical Structure| 79630-23-2

[ 79630-23-2 ]

3-Bromo-4-fluorobenzonitrile

Similarity: 0.88

Chemical Structure| 840481-82-5

[ 840481-82-5 ]

3-Bromo-2-fluorobenzonitrile

Similarity: 0.85

Chemical Structure| 133541-45-4

[ 133541-45-4 ]

4-Bromo-2,5-difluorobenzonitrile

Similarity: 0.85

Bromides

Chemical Structure| 133059-44-6

[ 133059-44-6 ]

4-Bromo-3-fluorobenzonitrile

Similarity: 0.94

Chemical Structure| 916792-15-9

[ 916792-15-9 ]

4-Bromo-5-fluoro-2-methylbenzonitrile

Similarity: 0.90

Chemical Structure| 79630-23-2

[ 79630-23-2 ]

3-Bromo-4-fluorobenzonitrile

Similarity: 0.88

Chemical Structure| 840481-82-5

[ 840481-82-5 ]

3-Bromo-2-fluorobenzonitrile

Similarity: 0.85

Chemical Structure| 133541-45-4

[ 133541-45-4 ]

4-Bromo-2,5-difluorobenzonitrile

Similarity: 0.85

Nitriles

Chemical Structure| 133059-44-6

[ 133059-44-6 ]

4-Bromo-3-fluorobenzonitrile

Similarity: 0.94

Chemical Structure| 916792-15-9

[ 916792-15-9 ]

4-Bromo-5-fluoro-2-methylbenzonitrile

Similarity: 0.90

Chemical Structure| 79630-23-2

[ 79630-23-2 ]

3-Bromo-4-fluorobenzonitrile

Similarity: 0.88

Chemical Structure| 840481-82-5

[ 840481-82-5 ]

3-Bromo-2-fluorobenzonitrile

Similarity: 0.85

Chemical Structure| 133541-45-4

[ 133541-45-4 ]

4-Bromo-2,5-difluorobenzonitrile

Similarity: 0.85

; ;