Home Cart 0 Sign in  

[ CAS No. 57381-39-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 57381-39-2
Chemical Structure| 57381-39-2
Structure of 57381-39-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 57381-39-2 ]

Related Doc. of [ 57381-39-2 ]

Alternatived Products of [ 57381-39-2 ]

Product Details of [ 57381-39-2 ]

CAS No. :57381-39-2 MDL No. :MFCD00142875
Formula : C7H3BrFN Boiling Point : -
Linear Structure Formula :- InChI Key :MDHNVHCZDCSTMS-UHFFFAOYSA-N
M.W : 200.01 Pubchem ID :93654
Synonyms :

Calculated chemistry of [ 57381-39-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.81
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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.176 mg/ml ; 0.000881 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.535 mg/ml ; 0.00268 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0481 mg/ml ; 0.00024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 57381-39-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 57381-39-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 57381-39-2 ]
  • Downstream synthetic route of [ 57381-39-2 ]

[ 57381-39-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 75-16-1 ]
  • [ 57381-39-2 ]
  • [ 1006-33-3 ]
YieldReaction ConditionsOperation in experiment
45%
Stage #1: for 4 h; Inert atmosphere; Reflux
Stage #2: With hydrogenchloride; water In tetrahydrofuran; diethyl ether at 20℃;
33a 33bTo a solution of 2-bromo-5-fluoro-benzonitrile 33a (10 g, 50 mmol) in dry tetrahydrofuran (100 mL) under nitrogen was added methylmagnesium bromide (3.2 M in ether, 19 mL, 60.0 mmol), and the resulting mixture was heated to reflux for 4 hours. The RM was then cooled down to RT, poured into a 2 N HCl solution (100 mL) and then diluted with methanol (100 mL). The resulting green solution was concentrated on a steam bath for 1 h at which point the organic solvents had been removed and the crude product had precipitated. The reaction mixture was then extracted with ethyl acetate, dried over MgSO4 and concentrated. The residue was purified by column chromatography using heptane and dichloromethane to give 4.88 g (45percent yield) of the desired product l-(2-bromo-5-fluorophenyl)ethanone 33b as a pink oil; m/z 218 [M+H]+.
Reference: [1] Patent: WO2010/3658, 2010, A1, . Location in patent: Page/Page column 87-88
  • 2
  • [ 403-54-3 ]
  • [ 57381-39-2 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 2, p. 566 - 569
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 57381-39-2 ]

Fluorinated Building Blocks

Chemical Structure| 916792-07-9

[ 916792-07-9 ]

2-Bromo-4-fluoro-5-methylbenzonitrile

Similarity: 0.96

Chemical Structure| 916792-09-1

[ 916792-09-1 ]

2-Bromo-4-fluoro-6-methylbenzonitrile

Similarity: 0.96

Chemical Structure| 1023971-89-2

[ 1023971-89-2 ]

2-Bromo-6-fluoro-4-methylbenzonitrile

Similarity: 0.92

Chemical Structure| 916792-13-7

[ 916792-13-7 ]

4-Bromo-2-fluoro-5-methylbenzonitrile

Similarity: 0.92

Chemical Structure| 179898-34-1

[ 179898-34-1 ]

3-Bromo-5-fluorobenzonitrile

Similarity: 0.88

Aryls

Chemical Structure| 916792-07-9

[ 916792-07-9 ]

2-Bromo-4-fluoro-5-methylbenzonitrile

Similarity: 0.96

Chemical Structure| 916792-09-1

[ 916792-09-1 ]

2-Bromo-4-fluoro-6-methylbenzonitrile

Similarity: 0.96

Chemical Structure| 1023971-89-2

[ 1023971-89-2 ]

2-Bromo-6-fluoro-4-methylbenzonitrile

Similarity: 0.92

Chemical Structure| 916792-13-7

[ 916792-13-7 ]

4-Bromo-2-fluoro-5-methylbenzonitrile

Similarity: 0.92

Chemical Structure| 179898-34-1

[ 179898-34-1 ]

3-Bromo-5-fluorobenzonitrile

Similarity: 0.88

Bromides

Chemical Structure| 916792-07-9

[ 916792-07-9 ]

2-Bromo-4-fluoro-5-methylbenzonitrile

Similarity: 0.96

Chemical Structure| 916792-09-1

[ 916792-09-1 ]

2-Bromo-4-fluoro-6-methylbenzonitrile

Similarity: 0.96

Chemical Structure| 1023971-89-2

[ 1023971-89-2 ]

2-Bromo-6-fluoro-4-methylbenzonitrile

Similarity: 0.92

Chemical Structure| 916792-13-7

[ 916792-13-7 ]

4-Bromo-2-fluoro-5-methylbenzonitrile

Similarity: 0.92

Chemical Structure| 179898-34-1

[ 179898-34-1 ]

3-Bromo-5-fluorobenzonitrile

Similarity: 0.88

Nitriles

Chemical Structure| 916792-07-9

[ 916792-07-9 ]

2-Bromo-4-fluoro-5-methylbenzonitrile

Similarity: 0.96

Chemical Structure| 916792-09-1

[ 916792-09-1 ]

2-Bromo-4-fluoro-6-methylbenzonitrile

Similarity: 0.96

Chemical Structure| 1023971-89-2

[ 1023971-89-2 ]

2-Bromo-6-fluoro-4-methylbenzonitrile

Similarity: 0.92

Chemical Structure| 916792-13-7

[ 916792-13-7 ]

4-Bromo-2-fluoro-5-methylbenzonitrile

Similarity: 0.92

Chemical Structure| 179898-34-1

[ 179898-34-1 ]

3-Bromo-5-fluorobenzonitrile

Similarity: 0.88