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[ CAS No. 21742-00-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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2D 3D

Chemical Structure| 21742-00-7

Chemical Structure| 21742-00-7

Structure of 21742-00-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 21742-00-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 21742-00-7 ]

SDS Specification

Alternatived Products of [ 21742-00-7 ]

Product Citations

Product Details of [ 21742-00-7 ]

CAS No. :	21742-00-7	MDL No. :	MFCD00009920
Formula :	C₈H₆ClF₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BBXDMCQDLOCXRA-UHFFFAOYSA-N
M.W :	194.58	Pubchem ID :	89028
Synonyms :

Calculated chemistry of [ 21742-00-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.21
TPSA :	0.0 ?2

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.0974 mg/ml ; 0.000501 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.261 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.00957 mg/ml ; 0.0000492 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Safety of [ 21742-00-7 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H227-H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 21742-00-7 ]

* 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 [ 21742-00-7 ]

[ 21742-00-7 ] Synthesis Path-Downstream 1~1

1
[ 21742-00-7 ]
[ 436-77-1 ]
C₆₁H₅₇F₉N₂O₆⁽²⁺⁾*2Cl^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
9.2 g	With triethylamine; In ethyl acetate; at -10℃; for 72h;	Weigh 6.10g of <strong>[436-77-1]fangchinoline</strong>base dissolved in 200mL of ethyl acetate in a 500mL three-necked flask, then add triethylamine10mL, o-trifluoromethylbenzyl chloride 7.50g, stirred, cooled to -10 C and incubated for 72 h, TLC detection of <strong>[436-77-1]fangchinoline</strong>, reaction warm to room temperature, evaporate under reduced pressure until the liquid volume is reduced to 50 mL, cooled to 5 C overnight, filtered, TLC trackingThe reaction and the product were separated and purified, and the solid was dried at 60 C for 4 h to give 9.20 g of product as pale yellow powder. HeadMelting point of the product: 207.6-209.5 C, 13C NMR (101MHz, CDCl3) delta 162.79, 154.02, 153.65, 153.04,151.59, 149.65, 148.89, 148.63, 147.31, 144.18, 137.06, 136.59, 135.21, 135.00, 134.76,134.64, 132.80, 132.21, 131.91, 131.75, 130.37, 130.13, 130.01, 128.97, 128.56, 128.41,128.35, 128.19, 127.95, 127.74, 127.63, 126.76, 126.29, 125.15, 123.40, 123.25, 123.11,123.07, 122.12, 120.58, 116.46, 113.11, 111.85, 106.31, 69.43, 64.17, 61.73, 56.38,56.16, 55.96, 50.74, 50.51, 50.34, 45.76, 44.41, 42.61, 42.35, 42.13, 40.20, 24.97,22.42. TOF-HRMS: M/e (1156.0060), molecular formula: C61H57O6N2F9Cl2, that is, compound III13 in Table 2.

Reference： [1]Patent: CN109678872,2019,A .Location in patent: Paragraph 0126-0127

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Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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Code	Phrase
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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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.
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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.
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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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H400	Very toxic to aquatic life
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H402	Harmful to aquatic life
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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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