[ CAS No. 1227509-94-5 ]

Name: 1227509-94-5|(6-Chloro-2-fluoropyridin-3-yl)methanol|95%
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SKU: A483840
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Quality Control of [ 1227509-94-5 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 1227509-94-5 ]

CAS No. :	1227509-94-5	MDL No. :	MFCD16610401
Formula :	C₆H₅ClFNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	161.56 g/mol	Pubchem ID :	51040787
Synonyms :

Calculated chemistry of of [ 1227509-94-5 ]

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 :	35.33
TPSA :	33.12 Å²

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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.35 mg/ml ; 0.00839 mol/l
Class :	Soluble
Log S (Ali) :	-1.66
Solubility :	3.55 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.295 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Safety of [ 1227509-94-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1227509-94-5 ]

* 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.

Downstream synthetic route of [ 1227509-94-5 ]

[ 1227509-94-5 ] Synthesis Path-Downstream 1~16

1
[ 1093880-37-5 ]
[ 1227509-94-5 ]

Yield	Reaction Conditions	Operation in experiment
91%		6-Chloro-2-fluoro-3-pyridinemethanol (9b). A solution of 8b (2.00 g, 12.6 mmol) in MeOH (20 mL) was treated with NaBH4 (479 mg, 12.6 mmol) in portions over 5 min at - -10 C. The reaction was stirred at -10 C for 30 min. 10% aqueous hydrochloric acid was added dropwise to the reaction until pH 1 was reached and MeOH was removed under vacuum. The residue was extracted with CH2CI2 (50 mL x 3). The combined CH2CI2 layers were washed with H20 (50 mL) and brine (50 mL), dried (Na2S04), and concentrated to give 1.99 g of 9b as a white solid. Recrystallization from hexanes/EtOAc gave 1.84 g(91%) of pure 9b: Rf = 0.24 (3:1 hexanes/EtOAc); mp 60-61 C; 1H NMR 7.91 (dd, 1, J = 8.8, 8.0), 7.26 (d, 1, J = 8.0), 4.75 (d, 2, J = 4.8), 2.80 (t, 1, J = 4.8, OH); 13C NMR 159.1 (d, J = 244), 147.1 (d, J = 14), 141.6 (d, J = 6), 121.8 (d, J = 5.3), 121.4 (d, J = 27), 57.7; IR 3230; HRMS (EI) calcd for C6H5NC1F0 (M+) 161.0044, found 161.0052.

Reference： [1]Organic Letters,2011,vol. 13,p. 526 - 529
[2]Patent: WO2012/78608,2012,A1 .Location in patent: Page/Page column 31

2
[ 1227509-94-5 ]
(2aS,4aR,9aR)-7-chloro-1,2,2a,3,4,4a-hexahydrobenzofuro[2,3-c]cyclobuta[b]pyrrole [ No CAS ]
(2aR,4aS,9aS)-7-chloro-1,2,2a,3,4,4a-hexahydrobenzofuro[2,3-c]cyclobuta[b]pyrrole [ No CAS ]

Reference： [1]Organic Letters,2011,vol. 13,p. 526 - 529

3
[ 1227509-94-5 ]
[ 1227577-88-9 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride;N,N-dimethyl-formamide; In dichloromethane; at 0 - 25℃; for 6.0h;Inert atmosphere;	6-Chloro-2-fluoro-3-pyridineacetonitrile (lib). A solution of 9b (1.66 g, 10.3 mmol) in 10 mL of CH2C12 was treated with 10 mL of SOCl2 and 5 drops of DMF at 0 C. The resulting solution was stirred at 0 C for 1 h and then warmed to 25 C and stirred for another 5 h. The reaction was concentrated. The residue was dissolved in 50 mL of CH2CI2 and the solution was washed with saturated NaHC03 and brine, dried (Na2S04), and concentrated to give 1.93 g of crude 6-chloro-3-(chloromethyl)-2-fluoropyridine (10b), which was used without further purification. A small portion of crude 10b was recrystallized to give an analytical sample: 1H NMR 7.85 (dd, 1, J = 9.2, 8.0), 7.28 (d, 1, J = 8.0), 4.59 (s, 2); 13C NMR 159.4 (d, J = 246), 148.7 (d, J = 14), 143.2 (d, J = 4.5), 122.2 (d, J = 5.1), 118.2 (d, J = 28), 37.9; IR 1603, 1573, 1437, 1398; HRMS (EI) calcd for C6H4NC12F (M+) 178.9705, found 178.9710. Powdered NaCN (1.10 g, 22.4 mmol) was added to 20 mL of DMSO. The mixture was stirred at 25 C for 20 min. A solution of crude 10b in 5 mL of DMSO was added to the NaCN suspension dropwise over 10 min. The NaCN fully dissolved after addition. The resulting solution was stirred for 1 h at 25 C and cooled to 0 C. Water (100 mL) was added slowly to the reaction and the mixture was extracted with CH2CI2 (50 mL x 3). The combined organic layers were washed with H20 and brine, dried (Na2S04), and concentrated to give 1.50 g of crude lib. Flash chromatography (6: 1 hexanes/EtOAc to 3: 1 hexanes/EtOAc) gave 1.23 g of pure lib. Recrystallization gave 1.10 g (63%) of analytically pure lib: Rf = 0.37 (3: 1 hexanes/EtOAc); mp 47-48 C; 1H NMR 7.89 (dd, 1, J = 9.2, 8.0), 7.33 (d, 1, J = 8.0), 3.78 (s, 2); 13C NMR 159.2 (d, J = 246), 148.9 (d, J = 14), 142.3 (d, J = 4.1), 122.4 (d, J = 5.3), 115.4, 111.2 (d, J = 29), 17.2; IR 2261; HRMS (EI) calcd for C7H4N2C1F (M+) 170.0047, found 170.0055.

Reference： [1]Organic Letters,2011,vol. 13,p. 526 - 529
[2]Patent: WO2012/78608,2012,A1 .Location in patent: Page/Page column 31-32

4
[ 1227509-94-5 ]
[ 1261593-73-0 ]