[ CAS No. 84545-14-2 ] {[proInfo.proName]}

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2D 3D

Structure of 84545-14-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 84545-14-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 84545-14-2 ]

SDS Specification

Alternatived Products of [ 84545-14-2 ]

Product Details of [ 84545-14-2 ]

CAS No. :	84545-14-2	MDL No. :	MFCD00175950
Formula :	C₈H₈ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVILZFVTUVWJTO-UHFFFAOYSA-N
M.W :	169.61	Pubchem ID :	458363
Synonyms :

Calculated chemistry of [ 84545-14-2 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.3
TPSA :	43.09 Å²

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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.38 mg/ml ; 0.00814 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.77 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.169 mg/ml ; 0.000998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Safety of [ 84545-14-2 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 84545-14-2 ]

* 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 [ 84545-14-2 ]
Downstream synthetic route of [ 84545-14-2 ]

[ 84545-14-2 ] Synthesis Path-Upstream 1~2

1
[ 84545-14-2 ]
[ 1642-81-5 ]

Reference： [1] Chemische Berichte, 1889, vol. 22, p. 3208

2
[ 84545-14-2 ]
[ 146781-28-4 ]

Reference： [1] Chemische Berichte, 1895, vol. 28, p. 1141

[ 84545-14-2 ] Synthesis Path-Downstream 1~6

1
[ 876-08-4 ]
[ 84545-14-2 ]

Yield	Reaction Conditions	Operation in experiment
99.3%	With ammonia; water In toluene at 0 - 20℃; for 2h;	1 Production of 4-(chloromethyl)benzamide To a mixture of 28% aqueous ammonia (19.3 g, 317 mmol, 4.0 eq) and toluene (30 mL) was dropwise added a 4-chloromethylbenzoyl chloride (15.0 g, 79.3 mmol)/toluene (30 mL) solution under ice-cooling. The mixture was stirred at room temperature for 1 hr. and under ice-cooling for 1 hr. The crystals were collected by filtration, washed with water (9 mL) and toluene (9 mL), and dried in vacuo at 40°C to give the title compound (13.36 g, yield 99.3%) as white crystals. 1H-NMR (300 MHz, CDCl3) δ: 1.37(3H,t,J=7.1Hz), 2.05(2H,quint,J=6.7Hz), 2.54(2H,t,J=6.7Hz), 2.60(3H,s), 3.19(2H,t,J=6.7Hz), 4.33(2H,q,J=7.1Hz)
	With ammonium hydroxide In tetrahydrofuran at 0℃; for 0.166667h;

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - EP1359145, 2003, A1 Location in patent: Page/Page column 26
[2]Szakács, Zoltán; Béni, Szabolcs; Varga, Zoltán; Örfi, László; Kéri, György; Noszál, Béla [Journal of Medicinal Chemistry, 2005, vol. 48, # 1, p. 249 - 255]

2
[ 84545-14-2 ]
[ 18364-71-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: water 2: diluted aq. barium hydroxide solution

Reference： [1]Friedlaender; Mosczyc [Chemische Berichte, 1895, vol. 28, p. 1141]

3
[ 84545-14-2 ]
[ 146781-28-4 ]

Reference： [1]Chemische Berichte,1895,vol. 28,p. 1141

4
[ 84545-14-2 ]
[ 26621-44-3 ]
[ 84545-15-3 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide;	Sodium hydride paste (61% w/w dispersion in oil, 70 mg.) was added to a solution of <strong>[26621-44-3]3-nitropyrazole</strong> (200 mg.) in dry DMF (2.5 ml.) with stirring. When effervescence had ceased, 4-chloromethylbenzamide (300 mg.) was added. The mixture was stirred at room temperature for 2 days, then diluted with water (20 ml.). The precipitated 4-[3-nitropyrazol-1-ylmethyl]benzamide (300 mg.), m.p. 200-201, was collected by filtration.

Reference： [1]Patent: US4447441,1984,A

5
[ 84545-14-2 ]
[ 6051-41-8 ]

Yield	Reaction Conditions	Operation in experiment
45%	With 4-methylmorpholine N-oxide In tetrahydrofuran at 20℃; for 12h; Reflux;

Reference： [1]Tabata, Masayuki; Moriyama, Katsuhiko; Togo, Hideo [European Journal of Organic Chemistry, 2014, vol. 2014, # 16, p. 3402 - 3410]

6
[ 1603-91-4 ]
[ 1642-81-5 ]
[ 84545-14-2 ]

Yield	Reaction Conditions	Operation in experiment
47%	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃;	To a solution of 4-(chloromethyl)benzoic acid (56; 1.71?g, 10?mmol) in DMF (17?ml) was added DIPEA (2.6?ml, 15?mmol), followed by 2-amino-4-methylthiazole (65; 1.14?g, 10?mmol) at room temperature. HATU (4.56?g, 12?mmol) was then added and the reaction mixture stirred at room temperature overnight. To the reaction was added saturated NaHCO3 (10?ml), followed by extraction with EtOAc twice. The combined organic layer was washed with brine, dried over anhydrous MgSO4, filtered, and concentrated. The insoluble material was precipitated from the evaporated residue and filtered off. The filter cake was washed with EtOAc. The filtrate was concentrated and purified by reverse phase flash chromatography (MeCN/H2O) to afford 57 (1.3 g, 47%). MS ESI m/e: 267 (M + H); 1H NMR (DMSO-d6, 400?MHz) delta: 2.31 (s, 3H), 4.84 (s, 2H), 6.83 (s, 1H), 7.59 (d, J?=?8.1?Hz, 2H), 8.08 (d, J?=?10.0?Hz, 2H), 12.60 (br s, 1H).

Reference： [1]European Journal of Medicinal Chemistry,2018,vol. 158,p. 832 - 852

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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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[ CAS No. 84545-14-2 ] {[proInfo.proName]}

Quality Control of [ 84545-14-2 ]

Related Doc. of [ 84545-14-2 ]

Product Details of [ 84545-14-2 ]

Calculated chemistry of [ 84545-14-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 84545-14-2 ]

Application In Synthesis of [ 84545-14-2 ]

[ 84545-14-2 ] Synthesis Path-Upstream 1~2

[ 84545-14-2 ] Synthesis Path-Downstream 1~6

Precautionary Statements-General

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