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[ CAS No. 27996-87-8 ] {[proInfo.proName]}

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

2D 3D

Chemical Structure| 27996-87-8

Chemical Structure| 27996-87-8

Structure of 27996-87-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27996-87-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 27996-87-8 ]

SDS Specification

Alternatived Products of [ 27996-87-8 ]

Product Citations

Product Details of [ 27996-87-8 ]

CAS No. :	27996-87-8	MDL No. :	MFCD00042298
Formula :	C₇H₄FNO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVXFDFQEIRGULC-UHFFFAOYSA-N
M.W :	169.11	Pubchem ID :	2734770
Synonyms :

Calculated chemistry of [ 27996-87-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.61
TPSA :	62.89 ?2

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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.89 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	0.993 mg/ml ; 0.00587 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.69 mg/ml ; 0.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Safety of [ 27996-87-8 ]

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 [ 27996-87-8 ]

* 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 [ 27996-87-8 ]
Downstream synthetic route of [ 27996-87-8 ]

[ 27996-87-8 ] Synthesis Path-Upstream 1~2

1
[ 27996-87-8 ]
[ 84832-00-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 327 - 336
[2] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 5, p. 527 - 532
[3] Patent: WO2014/98831, 2014, A1, . Location in patent: Page/Page column 35; 36

2
[ 27996-87-8 ]
[ 84832-00-8 ]

Reference： [1] Patent: US4873238, 1989, A,

[ 27996-87-8 ] Synthesis Path-Downstream 1~3

1
[ 22300-52-3 ]
[ 27996-87-8 ]
[ 1192847-35-0 ]

Reference： [1]Organic Letters,2009,vol. 11,p. 5026 - 5028

2
[ 27996-87-8 ]
[ 56293-29-9 ]
N-(2-carboxy-5-nitrophenyl)aloperine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	With calcined ground potash; In N,N-dimethyl-formamide; at 60℃; for 3.0h;	A solution of 2-fluoro-5-nitrobenzaldehyde (7, 3.82 g, 0.022 mol) infreshly distilled DMF (12 mL) was treated with freshly calcined ground potash (3.45 g, 0.025 mol) and <strong>[56293-29-9]aloperine</strong> (1, 4.64 g,0.02 mol), heated to 60°C, stirred for 3 h, cooled to room temperature, and poured into H2O (100 mL). The resulting precipitate was filtered off and rinsed thoroughly with H2O. The crude product was removed from the filter, treated with H2O (50 mL) with added AcOH (4 mL), and stirred for 15 min. The insoluble precipitate was separated by filtration and discarded. The filtrate was made basic (pH 9) with NH4OH (25percent). The resulting precipitate was filtered off, rinsed with H2O, and driedin a vacuum desiccator over KOH to afford 8 (6.17 g) as a finely crystalline yellow powder in 81percent yield; mp 71?73°C, Rf 0.39(EtOAc?NEt3, 10:1), C22H27N3O3.1 NMR spectrum (400 MHz, DCl3, , ppm, J/Hz): 1.42 (4, m, -10, 10, 11, H-11), 1.60 (2H, m, -9, 9),1.79 (2, m, -3, 3), 1.89 (1, m, -15), 2.01 (2, m, -17, 17), 2.09 (1, m, -7), 2.20 (1, m, -4), 2.30 (1, m,-4), 2.33 (1, m, J = 11.5, -14), 2.43 (2, m, H2-12), 2.54 (1, m, H-8), 2.71 (1, m, J = 11.5, -14), 2.99 (1, m,J = 14.5, -2), 3.35 (1, m, J = 14.5, -2), 4.05 (1, d, J = 4.6, H-16), 5.75 (1, d, J = 5.5, H-6), 7.44 (1, d, J = 8.9,H-19), 8.37 (1, dd, J = 8.9, 2.3, H-20), 8.71 (1, d, J = 2.3, H-22), 10.33 (1, s, -24).

Reference： [1]Chemistry of Natural Compounds,2017,vol. 53,p. 703 - 707
Khim. Prir. Soedin.,2017,p. 599 - 602,4

3
[ 119072-55-8 ]
[ 68076-36-8 ]
[ 27996-87-8 ]
[ 77128-73-5 ]
C₄₆H₅₄FN₅O₈ [ No CAS ]
C₄₆H₅₄FN₅O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; dichloromethane; at 20℃; for 72h;	General procedure: 2-Fluorobenzaldehyde (42.3 mg, 0.25 mmol) was first dissolved in a 15 mL conical centrifuge tube with MeOH (330 mL) and the amine (0.25 mmol) was added. The resulting mixture was agitated with an orbital mixer for 30 min and the Fmoc-protected amino acid (0.25 mmol) added to the reaction with CH2Cl2 (170 mL). After stirring for 15 min, the isocyanide (0.25 mmol) was added and the mixture agitated for 72 h. Finally, the solvent was removed under reduced pressure and the crude product dissolved in DMF to be purified by RP-HPLC. The fractions containing the desired product in >95percent purity were pooled and freeze dried.

Reference： [1]Tetrahedron,2017,vol. 73,p. 6347 - 6355

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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? 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 ? Passerini Reaction ? Paternò-Büchi Reaction ? 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 ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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Ghs Precautionary Statements

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P101	If medical advice is needed,have product container or label at hand.
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P103	Read label before use
Prevention
Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
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P222	Do not allow contact with air.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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Response
Code	Phrase
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P320
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P321
P322
P330	Rinse mouth.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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P370 + P378	In case of fire:
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H373	May cause damage to organs through prolonged or repeated exposure
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H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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