[ CAS No. 98619-07-9 ] {[proInfo.proName]}

Name: 98619-07-9|1-(2-Fluoro-4-hydroxyphenyl)ethanone|97%
Brand: Ambeed
SKU: A327783
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3d Animation Molecule Structure of 98619-07-9

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Quality Control of [ 98619-07-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 98619-07-9 ]

SDS Specification

Alternatived Products of [ 98619-07-9 ]

Product Details of [ 98619-07-9 ]

CAS No. :	98619-07-9	MDL No. :	MFCD00142713
Formula :	C₈H₇FO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCZIRBNZMFUCOH-UHFFFAOYSA-N
M.W :	154.14	Pubchem ID :	2724912
Synonyms :

Calculated chemistry of [ 98619-07-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.62
TPSA :	37.3 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.18 mg/ml ; 0.00765 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	1.72 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.583 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Safety of [ 98619-07-9 ]

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 [ 98619-07-9 ]

* 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 [ 98619-07-9 ]
Downstream synthetic route of [ 98619-07-9 ]

[ 98619-07-9 ] Synthesis Path-Upstream 1~4

1
[ 98619-07-9 ]
[ 201286-99-9 ]

Reference： [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 15, p. 6048 - 6057

2
[ 98619-07-9 ]
[ 55660-73-6 ]

Reference： [1] Advanced Synthesis and Catalysis, 2005, vol. 347, # 7-8, p. 1027 - 1034

3
[ 364-83-0 ]
[ 1481-27-2 ]
[ 98619-07-9 ]

Reference： [1] Organic Preparations and Procedures International, 2009, vol. 41, # 5, p. 419 - 421

4
[ 372-20-3 ]
[ 75-36-5 ]
[ 98619-07-9 ]

Reference： [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 11, p. 2329 - 2334

[ 98619-07-9 ] Synthesis Path-Downstream 1~87

1
[ 372-20-3 ]
[ 75-36-5 ]
[ 98619-07-9 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 2329 - 2334
[2]Synthetic Communications,2019,vol. 49,p. 576 - 586

2
[ 98619-07-9 ]
[ 3958-57-4 ]
[ 98646-39-0 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 2329 - 2334

3
[ 98619-07-9 ]
C₈H₆FNO₄ [ No CAS ]