[ CAS No. 93249-44-6 ] {[proInfo.proName]}

Name: 93249-44-6|2-Fluoro-5-methylbenzaldehyde|98%
Brand: Ambeed
SKU: A279282
Price: 5.0 USD
Availability: InStock
Rating: 94 (27 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 93249-44-6 * Storage: {[proInfo.prStorage]}

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

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 93249-44-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 93249-44-6 ]

SDS Specification

Alternatived Products of [ 93249-44-6 ]

Product Details of [ 93249-44-6 ]

CAS No. :	93249-44-6	MDL No. :	MFCD02093762
Formula :	C₈H₇FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAWILFXCNRBMDF-UHFFFAOYSA-N
M.W :	138.14	Pubchem ID :	3277823
Synonyms :

Calculated chemistry of [ 93249-44-6 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.75
TPSA :	17.07 Å²

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) :	1.77
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	0.795 mg/ml ; 0.00575 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.05 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.144 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Safety of [ 93249-44-6 ]

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 [ 93249-44-6 ]

* 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 [ 93249-44-6 ]
Downstream synthetic route of [ 93249-44-6 ]

[ 93249-44-6 ] Synthesis Path-Upstream 1~2

1
[ 352-32-9 ]
[ 4885-02-3 ]
[ 93249-44-6 ]
[ 22062-53-9 ]

Reference： [1] Patent: US6350749, 2002, B1, . Location in patent: Page column 134 - 135

2
[ 352-32-9 ]
[ 4885-02-3 ]
[ 93249-44-6 ]
[ 22062-53-9 ]

Reference： [1] Patent: US6350749, 2002, B1, . Location in patent: Page column 134 - 135

[ 93249-44-6 ] Synthesis Path-Downstream 1~88

1
[ 93249-44-6 ]
[ 57260-71-6 ]
[ 851753-68-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In ISOPROPYLAMIDE; at 155℃; for 22h;	EXAMPLE 7; Step 7A: Compound 7a; To a solution of <strong>[93249-44-6]2-fluoro-5-methyl-benzaldehyde</strong> (50.034 g, 362.2 mmol) and 1-BOC-piperazine (134.926 g, 724.4 mmol) in 100 mL of N, N-dimethylacetamide (DMA) was added K2CO3 (125.148 g, 905.5 mmol). The reaction mixture was heated and stirred at 155 C for 22 hours. The reaction mixture was cooled to room temperature and filtered. The filter was washed with 500 mL of EtOAc. Solvents of the solution were removed in vacuo to give a dark brown tar which was diluted with EtOAc (300 mL). The solution was washed with water (2 x 150 mL) followed by 5% aqueous HC1 (300 mL). The acidic aqueous layer was extracted with EtOAc (250 mL). The combined organic solution was washed with brine (300 mL), dried and the solvent was removed to give a dark yellow solid. Crystallization from EtOAc (-10-20 mL, washed with 10% EtOAc/Hexanes) gave the 7a as a yellow crystalline solid (48. 059 g, 44%). The mother liquor was condensed and dissolved in 30% EtOAc/Hexanes (250 mL) and passed through silica plug (D 50mm x L 50mm). The silica plug was washed with 30% EtOAc/Hexanes and evaporation gave a yellow solid which was recrystallized to give 18.706 g of 7a.

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 8924 - 8931
[2]Synthesis,2010,p. 4287 - 4299
[3]Patent: WO2005/42516,2005,A2 .Location in patent: Page/Page column 59

2
[ 93249-44-6 ]
[ 108-95-2 ]
[ 934691-75-5 ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 5288 - 5295

3
[ 93249-44-6 ]
C₂₀H₁₆INO [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 5288 - 5295

4
[ 93249-44-6 ]
C₂₀H₁₅NO [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 5288 - 5295

5
[ 93249-44-6 ]
[ 6280-45-1 ]