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[ CAS No. 445-13-6 ] {[proInfo.proName]}

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Chemical Structure| 445-13-6

Chemical Structure| 445-13-6

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Quality Control of [ 445-13-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 445-13-6 ]

SDS Specification

Alternatived Products of [ 445-13-6 ]

Product Citations

Product Details of [ 445-13-6 ]

CAS No. :	445-13-6	MDL No. :	MFCD00278479
Formula :	C₇H₅ClF₃N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KZAMRRANXJVDCD-UHFFFAOYSA-N
M.W :	195.57	Pubchem ID :	67962
Synonyms :

Calculated chemistry of [ 445-13-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.86
TPSA :	26.02 ?2

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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.159 mg/ml ; 0.000815 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.219 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0558 mg/ml ; 0.000285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Safety of [ 445-13-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 445-13-6 ]

* 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.

Downstream synthetic route of [ 445-13-6 ]

[ 445-13-6 ] Synthesis Path-Downstream 1~20

1
[ 7587-89-5 ]
[ 445-13-6 ]

Reference： [1]Patent: DE672371,1935,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 25,p. 119

2
[ 445-13-6 ]
[ 546434-30-4 ]

Reference： [1]Patent: DE672371,1935,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 25,p. 119

3
[ 2401-85-6 ]
[ 445-13-6 ]
[ 68105-69-1 ]

Reference： [1]Patent: DE2708440,1978,
Chem.Abstr.,1978,vol. 89

4
[ 654-55-7 ]
[ 445-13-6 ]
[ 72781-79-4 ]

Reference： [1]Patent: DE2815290,1979,
Chem.Abstr.,1980,vol. 92

5
[ 445-13-6 ]
[ 2375-97-5 ]
[ 72773-12-7 ]

Reference： [1]Patent: DE2815290,1979,
Chem.Abstr.,1980,vol. 92

6
[ 445-13-6 ]
[ 27738-96-1 ]
[ 35631-27-7 ]
[ 39886-32-3 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1972,vol. 765,p. 78 - 93

7
[ 445-13-6 ]
[ 39893-50-0 ]
[ 23794-99-2 ]

Reference： [1]Patent: DE1802739,1969,
Chem.Abstr.,1969,vol. 71

8
[ 75-63-8 ]
[ 108-42-9 ]
[ 445-14-7 ]
[ 445-13-6 ]
[ 432-21-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1990,p. 2293 - 2299

9
[ 445-13-6 ]
[ 108-24-7 ]
[ 546434-30-4 ]

Reference： [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 4367 - 4379

10
[ 445-13-6 ]
[ 742097-64-9 ]
thiazole-4-carboxylic acid {4-[3-(3-chloro-4-trifluoromethyl-phenyl)-thioureido]-phenyl}-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2929 - 2932

11
[ 445-13-6 ]
pyridine-2-carboxylic acid (4-isothiocyanato-phenyl)-amide [ No CAS ]
pyridine-2-carboxylic acid {4-[3-(3-chloro-4-trifluoromethyl-phenyl)-thioureido]-phenyl}-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2929 - 2932

12
[ 445-13-6 ]
oxazole-4-carboxylic acid (4-isothiocyanato-phenyl)-amide [ No CAS ]
oxazole-4-carboxylic acid {4-[3-(3-chloro-4-trifluoromethyl-phenyl)-thioureido]-phenyl}-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2929 - 2932

13
[ 151504-80-2 ]
[ 445-13-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tetrahydroborate; In water; at 55℃; for 3h;Green chemistry;	General procedure: To the corresponding nitro aromatic compound (1 mmol) in3mL water, 40 mg catalyst was added and the suspension wasstirred vigorously at ambient temperature. Subsequently, 2 mmolNaBH4 was added and the mixture heated to 55 C. Afterwards, theprogress of reduction process was monitored using thin layerchromatography until the complete reduction of nitro groups. After the reduction reaction completed, the catalyst was removed withan external magnet and washed with ethanol. The products werepurified by a short column chromatography over silica gel to obtainthe corresponding compounds in high purity. 1H NMR spectra andcomparison of melting points to authentic samples were used forrecognizing of the reaction products.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2929 - 2932
[2]Journal of Molecular Structure,

14
[ 61982-14-7 ]
[ 445-13-6 ]
[ 929910-69-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1369 - 1375

15
[ 1006962-20-4 ]
[ 445-13-6 ]
2-methyl-4-nitro-2<i>H</i>-pyrazole-3-carboxylic acid (3-chloro-4-trifluoromethyl-phenyl)-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1369 - 1375

16
potassium 1H-[1,2,4]triazole-3-selenoxide [ No CAS ]
[ 445-13-6 ]
[ 873576-69-3 ]

Reference： [1]Journal of Agricultural and Food Chemistry,2006,vol. 54,p. 7724 - 7728

17
[ 445-13-6 ]
[ 105-56-6 ]
<i>N</i>-(3-chloro-4-trifluoromethyl-phenyl)-2-cyano-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1369 - 1375
[2]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 1195 - 1198

18
[ 951134-40-0 ]
[ 445-13-6 ]
Example 45 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%		Example 45 N4-(3-Chloro-4-trifluoromethyl-phenyl)-N2,N2-dimethyl-7-(3-trifluoro-methyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine The title compound was synthesized like Example 39 with modifications to Step C as follows: Step C. A mixture of [4-chloro-7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido-[4,5-d]azepin-2-yl]-dimethyl-amine (50 mg, 0.14 mmol), 3-chloro-4-trifluoro-methylaniline (40 mg, 0.20 mmol), and p-toluenesulfonic acid (51 mg, 0.27 mmol) in toluene (2 mL) was heated in a sealed tube at 120 C. for 18 h. The mixture was cooled, diluted with satd. aq. NaHCO3, and extracted with CH2Cl2. The organic layer was dried (MgSO4) and concentrated. The residue was purified (FCC) to give the title compound (55 mg, 78%). MS (ESI): mass calcd. for C23H21ClF6N6, 530.14; m/z found, 531.8 [M+H]+. 1H NMR (CD3OD): 8.43-8.40 (m, 1H), 8.25 (d, J=1.9 Hz, 1H), 8.08-7.98 (m, 1H), 7.66-7.62 (m, 1H), 7.57 (d, J=8.8 Hz, 1H), 7.11-7.08 (m, 1H), 3.45-3.39 (m, 4H), 3.33-3.31 (m, 1H), 3.13 (s, 6H), 3.06-3.03 (m, 2H), 2.97-2.93 (m, 2H).

Reference： [1]Patent: US2007/225275,2007,A1 .Location in patent: Page/Page column 26-27

19
C₁₁H₁₁N₃O₂ [ No CAS ]
[ 445-13-6 ]
C₁₈H₁₄F₃ClN₄O [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3550 - 3557

20
C₁₁H₁₁N₃O₂ [ No CAS ]
[ 445-13-6 ]
C₁₈H₁₄ClF₃N₄O [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3550 - 3557

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Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

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P102	Keep out of reach of children.
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Code	Phrase
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P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
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P220	Keep/Store away from clothing/combustible materials.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P281	Use personal protective equipment as required.
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Response
Code	Phrase
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P304	IF INHALED:
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P321
P322
P330	Rinse mouth.
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
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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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H311	Toxic in contact with skin
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
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Environmental hazards
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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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