Home Cart 0 Sign in  
X

[ CAS No. 1227177-68-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1227177-68-5
Chemical Structure| 1227177-68-5
Chemical Structure| 1227177-68-5
Structure of 1227177-68-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1227177-68-5 ]

Related Doc. of [ 1227177-68-5 ]

Alternatived Products of [ 1227177-68-5 ]

Product Details of [ 1227177-68-5 ]

CAS No. :1227177-68-5 MDL No. :MFCD20528324
Formula : C8H8FN Boiling Point : -
Linear Structure Formula :- InChI Key :VVFSMQRQXSDRMJ-UHFFFAOYSA-N
M.W : 137.15 Pubchem ID :59327024
Synonyms :

Calculated chemistry of [ 1227177-68-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.66
TPSA : 12.89 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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.482 mg/ml ; 0.00351 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.08 mg/ml ; 0.00786 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.184 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1227177-68-5 ]

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:

Application In Synthesis of [ 1227177-68-5 ]

* 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 [ 1227177-68-5 ]
  • Downstream synthetic route of [ 1227177-68-5 ]

[ 1227177-68-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1065010-87-8 ]
  • [ 113975-22-7 ]
  • [ 1227177-68-5 ]
YieldReaction ConditionsOperation in experiment
97% With potassium phosphate; palladium diacetate; tricyclohexylphosphine In water; toluene at 130℃; for 2 h; Inert atmosphere; Microwave irradiation 2-Fluoro-3-iodopyridine (300 mg, 1 .34 mmol), potassium cyclopropyltrifluoroborate (498 mg, 3.36 mmol), palladium (II) acetate (30 mg, 0.135 mmol) are dissolved in toluene (4 mL) under a nitrogen flow. Tricyclohexylphosphine (75 mg, 0.27 mmol), tn-potassium phosphate (1.1 g, 5.38 mmol) and water (0.4 mL) are added and the reaction mixture is heated under microwave irradation (1 30°C) for 2h. At rt, water is added and the aqueous layer is extracted with DCM. Then the organic layer is washed with water and brine, separated and dried to furnish 3-cyclopropyl-2-fluoro- pyridine (200 mg, 97percent).U PLC-MS (Method 2): R = 0.94 mmMS (ESI pos): mlz = 138 (M+H)
97% With potassium phosphate; palladium diacetate; tricyclohexylphosphine In water; toluene at 130℃; for 2 h; Inert atmosphere; Microwave irradiation 10449] 2-Fluoro-3-iodopyridine (300 mg, 1.34 mmol), potassium cyclopropyltrifluoroborate (498 mg, 3.36 mmol), palladium (II) acetate (30 mg, 0.135 mmol) are dissolvedtoluene (4 mE) under a nitrogen flow. Tricyclohexylphosphine (75 mg, 0.27 mmol), tri-potassium phosphate (1.15.38 mmol) and water (0.4 mE) are added and the reaction mixture is heated under microwave irradation (130° C.) forh. At it, water is added and the aqueous layer is extracted with DCM. Then the organic layer is washed with water and brine, separated and dried to thmish 3-cyclopropyl-2-fluoro-pyri- dine (200 mg, 97percent).10450] UPEC-MS (Method 2): R=0.94 mm10451] MS (ESI pos): mlz=138 (M+H)
Reference: [1] Patent: WO2014/184275, 2014, A1, . Location in patent: Page/Page column 107; 108
[2] Patent: US2014/343065, 2014, A1, . Location in patent: Paragraph 0449; 0450; 0451
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1227177-68-5 ]

Fluorinated Building Blocks

Chemical Structure| 1034467-80-5

[ 1034467-80-5 ]

5-Cyclopropyl-2-fluoropyridine

Similarity: 0.81

Chemical Structure| 111887-71-9

[ 111887-71-9 ]

2-Fluoro-3,5-dimethylpyridine

Similarity: 0.79

Chemical Structure| 2369-18-8

[ 2369-18-8 ]

2-Fluoro-3-methylpyridine

Similarity: 0.78

Chemical Structure| 340268-75-9

[ 340268-75-9 ]

3-Allyl-2-fluoro-4-iodopyridine

Similarity: 0.72

Chemical Structure| 131747-55-2

[ 131747-55-2 ]

2-Fluoro-3-(hydroxymethyl)pyridine

Similarity: 0.71

Related Parent Nucleus of
[ 1227177-68-5 ]

Pyridines

Chemical Structure| 1034467-80-5

[ 1034467-80-5 ]

5-Cyclopropyl-2-fluoropyridine

Similarity: 0.81

Chemical Structure| 111887-71-9

[ 111887-71-9 ]

2-Fluoro-3,5-dimethylpyridine

Similarity: 0.79

Chemical Structure| 2369-18-8

[ 2369-18-8 ]

2-Fluoro-3-methylpyridine

Similarity: 0.78

Chemical Structure| 340268-75-9

[ 340268-75-9 ]

3-Allyl-2-fluoro-4-iodopyridine

Similarity: 0.72

Chemical Structure| 131747-55-2

[ 131747-55-2 ]

2-Fluoro-3-(hydroxymethyl)pyridine

Similarity: 0.71