Home Cart 0 Sign in  
X

[ CAS No. 1315611-68-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1315611-68-7
Chemical Structure| 1315611-68-7
Chemical Structure| 1315611-68-7
Structure of 1315611-68-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1315611-68-7 ]

Related Doc. of [ 1315611-68-7 ]

Alternatived Products of [ 1315611-68-7 ]

Product Details of [ 1315611-68-7 ]

CAS No. :1315611-68-7 MDL No. :MFCD25476529
Formula : C6H6F2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :YAVWHAMGXOMEMK-UHFFFAOYSA-N
M.W :144.12 Pubchem ID :84648931
Synonyms :

Calculated chemistry of [ 1315611-68-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.71
TPSA : 38.91 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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.07 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 3.86 mg/ml ; 0.0268 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.25
Solubility : 0.812 mg/ml ; 0.00564 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 1315611-68-7 ]

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 [ 1315611-68-7 ]

* 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 [ 1315611-68-7 ]
  • Downstream synthetic route of [ 1315611-68-7 ]

[ 1315611-68-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 872365-91-8 ]
  • [ 1315611-68-7 ]
YieldReaction ConditionsOperation in experiment
770 mg With copper(I) oxide; ammonium hydroxide; potassium carbonate; N,N`-dimethylethylenediamine In ethylene glycol for 22 h; Reflux Step 2: Synthesis of (6-difluoromethyl)pyridin-2-amine (0398) 13 ml of aqueous ammonia (28 wt. percent) and 250 mg (1.81 mmol) of potassium carbonate were added at room temperature to a mixed solution of 1.86 g (8.94 mmol) of 2-bromo-6-(fluoromethyl)pyridine, 64 mg (0.447 mmol) of copper(1) oxide, 80 mg (0.908 mmol) of N,N′-dimethylethylenediamine and 18 ml ethylene glycol. After completion of the addition, said reaction mixture liquid was stirred for 22 hours with heating under reflux. After completion of the stirring, the reaction was stopped by addition of 30 ml of water, and said reaction liquid was extracted with ethyl acetate (2×20 ml). The organic layer obtained was washed with water, then dried with anhydrous sodium sulfate, and the solvent distilled off under reduced pressure. The residue obtained was purified by silica gel chromatography (n-hexane:ethyl acetate=9:1 to 6:4), and 770 mg of the desired compound were obtained as a colorless liquid. (0399) 1H-NMR (CDCl3, Me4Si, 300 MHz): δ 7.53 (dd, 1H, J=7.2 Hz, 8.1 Hz), 6.94 (d, 1H, J=7.2 Hz), 6.57 (d, 1H, J=8.1 Hz), 6.42 (t, 1H, J=56 Hz), 4.58 (brs, 2H).
Reference: [1] Patent: US2016/221998, 2016, A1, . Location in patent: Paragraph 0398; 0399
  • 2
  • [ 34160-40-2 ]
  • [ 1315611-68-7 ]
Reference: [1] Patent: US2016/221998, 2016, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1315611-68-7 ]

Fluorinated Building Blocks

Chemical Structure| 34486-24-3

[ 34486-24-3 ]

2-Amino-6-(trifluoromethyl)pyridine

Similarity: 0.96

Chemical Structure| 110919-71-6

[ 110919-71-6 ]

2-Amino-5-fluoro-6-methylpyridine

Similarity: 0.78

Chemical Structure| 368-48-9

[ 368-48-9 ]

2-(Trifluoromethyl)pyridine

Similarity: 0.78

Chemical Structure| 1805028-09-4

[ 1805028-09-4 ]

3-Bromo-6-(difluoromethyl)pyridin-2-amine

Similarity: 0.77

Chemical Structure| 913090-41-2

[ 913090-41-2 ]

6-(Difluoromethyl)pyridin-3-amine

Similarity: 0.76

Amines

Chemical Structure| 34486-24-3

[ 34486-24-3 ]

2-Amino-6-(trifluoromethyl)pyridine

Similarity: 0.96

Chemical Structure| 1824-81-3

[ 1824-81-3 ]

6-Methylpyridin-2-amine

Similarity: 0.79

Chemical Structure| 110919-71-6

[ 110919-71-6 ]

2-Amino-5-fluoro-6-methylpyridine

Similarity: 0.78

Chemical Structure| 1805028-09-4

[ 1805028-09-4 ]

3-Bromo-6-(difluoromethyl)pyridin-2-amine

Similarity: 0.77

Chemical Structure| 913090-41-2

[ 913090-41-2 ]

6-(Difluoromethyl)pyridin-3-amine

Similarity: 0.76

Difluoromethyls

Chemical Structure| 1805028-09-4

[ 1805028-09-4 ]

3-Bromo-6-(difluoromethyl)pyridin-2-amine

Similarity: 0.77

Chemical Structure| 913090-41-2

[ 913090-41-2 ]

6-(Difluoromethyl)pyridin-3-amine

Similarity: 0.76

Chemical Structure| 872365-91-8

[ 872365-91-8 ]

2-Bromo-6-(difluoromethyl)pyridine

Similarity: 0.70

Chemical Structure| 1346536-47-7

[ 1346536-47-7 ]

4-(Difluoromethyl)pyridin-2-amine

Similarity: 0.68

Chemical Structure| 878804-93-4

[ 878804-93-4 ]

3-(Difluoromethyl)pyridin-2-amine

Similarity: 0.66

Related Parent Nucleus of
[ 1315611-68-7 ]

Pyridines

Chemical Structure| 34486-24-3

[ 34486-24-3 ]

2-Amino-6-(trifluoromethyl)pyridine

Similarity: 0.96

Chemical Structure| 1824-81-3

[ 1824-81-3 ]

6-Methylpyridin-2-amine

Similarity: 0.79

Chemical Structure| 110919-71-6

[ 110919-71-6 ]

2-Amino-5-fluoro-6-methylpyridine

Similarity: 0.78

Chemical Structure| 368-48-9

[ 368-48-9 ]

2-(Trifluoromethyl)pyridine

Similarity: 0.78

Chemical Structure| 1805028-09-4

[ 1805028-09-4 ]

3-Bromo-6-(difluoromethyl)pyridin-2-amine

Similarity: 0.77