[ CAS No. 348-28-7 ] 4-Fluoro-2-hydroxybenzaldehyde

Cat. No.: A109330

2D 3D

Structure of 348-28-7 * Storage: Inert atmosphere,2-8°C

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* Storage: Inert atmosphere,2-8°C

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Quality Control of [ 348-28-7 ]

COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 348-28-7 ]

Product Details of [ 348-28-7 ]

CAS No. :	348-28-7	MDL No. :	MFCD03788526
Formula :	C₇H₅FO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GBJJCODOZGPTBC-UHFFFAOYSA-N
M.W :	140.11	Pubchem ID :	2779268
Synonyms :

Calculated chemistry of [ 348-28-7 ] Expand+

Safety of [ 348-28-7 ]

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

Application In Synthesis of [ 348-28-7 ]

* 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.

Downstream synthetic route of [ 348-28-7 ]

[ 348-28-7 ] Synthesis Path-Downstream 1~2

1
[ 348-28-7 ]
[ 312314-26-4 ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 4701 - 4710

2
[ 348-28-7 ]
[ 57260-71-6 ]
[ 1446332-69-9 ]

Yield	Reaction Conditions	Operation in experiment
86%	In dimethyl sulfoxide; at 100.0℃; for 27.0h;	Part 2: Preparation of tert-butyl 4-(4-formyl-3-hydroxyphenyl)piperazine-l- carboxylate [00579] A mixture of 4-fluoro-2-hydroxybenzaldehyde (10 g, 71.4 mmol), 1-boc-piperazine (15.3 g, 82.2 mmol), and DMSO (100 mL) was heated at 100 C for 27 h. The reaction mixture was diluted in an aqueous K2CO3 solution and extracted with EtO Ac. The organic layer was washed with H20 and brine, dried over MgS04, filtered, and concentrated under vacuum. The residue was triturated with hexane/ether (1 : 1), yielding the title compound (18.8 g, 86%) as a yellow solid. MS m/z 307.2 [M+H]+; 1H NMR (500 MHz, CDC13): delta 11.50 (1H, s), 9.60 (1H, s), 7.36 (1H, d, J= 9 Hz), 6.27 (1H, d, J= 2 Hz), 6.45 (1H, dd, J= 9 Hz, 2 Hz), 3.58 (4H, m), 3.42 (4H, m), 1.49 (9H, s).
86%	In dimethyl sulfoxide; at 100.0℃; for 27.0h;	Part 2: Preparation of tert-butyl 4-(4-formyl-3-hydroxyphenyl)piperazine-1-carboxylate A mixture of 4-fluoro-2-hydroxybenzaldehyde (10 g, 71.4 mmol), 1-boc-piperazine (15.3 g, 82.2 mmol), and DMSO (100 mL) was heated at 100 C. for 27 h. The reaction mixture was diluted in an aqueous K2CO3 solution and extracted with EtOAc. The organic layer was washed with H2O and brine, dried over MgSO4, filtered, and concentrated under vacuum. The residue was triturated with hexane/ether (1:1), yielding the title compound (18.8 g, 86%) as a yellow solid. MS m/z 307.2 [M+H]+; 1H NMR (500 MHz, CDCl3): delta 11.50 (1H, s), 9.60 (1H, s), 7.36 (1H, d, J=9 Hz), 6.27 (1H, d, J=2 Hz), 6.45 (1H, dd, J=9 Hz, 2 Hz), 3.58 (4H, m), 3.42 (4H, m), 1.49 (9H, s).

Reference： [1]Patent: WO2013/101974,2013,A1 .Location in patent: Paragraph 00578; 00579
[2]Patent: US9617268,2017,B2 .Location in patent: Page/Page column 319; 320
[3]Journal of Medicinal Chemistry,2016,vol. 59,p. 6070 - 6085

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Technical Information

• Acidity of Phenols • Alkyl Halide Occurrence • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Electrophilic Substitution of the Phenol Aromatic Ring • Etherification Reaction of Phenolic Hydroxyl Group • Fischer Indole Synthesis • Friedel-Crafts Reaction • Grignard Reaction • Halogenation of Phenols • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Knoevenagel Condensation • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Oxidation of Phenols • Passerini Reaction • Paternò-Büchi Reaction • Pechmann Coumarin Synthesis • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Reimer-Tiemann Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

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Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.81
TPSA :	37.3 Å²

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) :	-6.44 cm/s

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.4

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

Log S (ESOL) :	-1.72
Solubility :	2.69 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	5.95 mg/ml ; 0.0424 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.33 mg/ml ; 0.00948 mol/l
Class :	Soluble

[ CAS No. 348-28-7 ] 4-Fluoro-2-hydroxybenzaldehyde

Quality Control of [ 348-28-7 ]

Related Doc. of [ 348-28-7 ]

Product Details of [ 348-28-7 ]

Calculated chemistry of [ 348-28-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 348-28-7 ]

Application In Synthesis of [ 348-28-7 ]

[ 348-28-7 ] Synthesis Path-Downstream 1~2

Technical Information