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[ CAS No. 5325-64-4 ] {[proInfo.proName]}

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Chemical Structure| 5325-64-4
Chemical Structure| 5325-64-4
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Product Details of [ 5325-64-4 ]

CAS No. :5325-64-4 MDL No. :MFCD00058283
Formula : C3H9ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :VVIXOTCTYAILNP-UHFFFAOYSA-N
M.W : 124.57 Pubchem ID :13892956
Synonyms :

Calculated chemistry of [ 5325-64-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 29.21
TPSA : 55.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.46
Log Po/w (WLOGP) : -0.51
Log Po/w (MLOGP) : -0.8
Log Po/w (SILICOS-IT) : -1.04
Consensus Log Po/w : -0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.19
Solubility : 80.3 mg/ml ; 0.645 mol/l
Class : Very soluble
Log S (Ali) : -0.23
Solubility : 73.1 mg/ml ; 0.587 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.21
Solubility : 76.5 mg/ml ; 0.614 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5325-64-4 ]

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 [ 5325-64-4 ]

* 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 [ 5325-64-4 ]

[ 5325-64-4 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 88-88-0 ]
  • [ 5325-64-4 ]
  • [ 118745-04-3 ]
  • 2
  • [ 54150-57-1 ]
  • [ 5325-64-4 ]
  • [ 106231-62-3 ]
  • 3
  • [ 590-28-3 ]
  • [ 5325-64-4 ]
  • [ 111184-52-2 ]
  • 4
  • [ 5325-64-4 ]
  • [ 103-71-9 ]
  • [ 111184-56-6 ]
  • 5
  • [ 5325-64-4 ]
  • [ 624-83-9 ]
  • [ 111184-54-4 ]
  • 6
  • [ 50329-91-4 ]
  • [ 5325-64-4 ]
  • 2-[(3-formyl-2-oxo-2<i>H</i>-chromen-4-yl)-methyl-amino]-acetamide [ No CAS ]
  • 7
  • (2S,4S,5S)-1-[(benzyloxy)carbonyl]-4-(dimethylcarbamoyl)-5-methyl-2-pyrrolidinecarboxylic acid [ No CAS ]
  • [ 5325-64-4 ]
  • benzyl (2S,3S,5S)-5-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-3-(dimethylcarbamoyl)-2-methyl-1-pyrrolidinecarboxylate [ No CAS ]
  • 8
  • [ 5325-64-4 ]
  • (+/-) 3-[5-bromo-4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]-4-methyl-N-{1-[(methylamino)carbonyl]methyl} benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% To a solution of 3- [5-BROMO-4- [ (2, 4-difluorobenzyl) oxy]- 2-methyl-6-oxopyrimidin-1 (6H)-YL]-4-METHYLBENZOIC acid (1.0 g, 0.022 mol) in dimethylacetamide (10.0 mL) at-20 oC was added isobutylchloroformate (0.36 g, 0.0028 mol), followed by dropwise addition of N-METHYLMORPHOLINE (0.30 G, 0.003 mol) and stirred for 10 min under nitrogen atmosphere. The reaction mixture was then stirred at room temperature for 20 min, cooled to 0 oC, and added N-methylmorpholine (0.30 g, 0.003 mol) followed by the addition of N-methylglycine amide hydrochloride (0.35 G, 0.0028 mol) and DMAP (0.025 g). The reaction mixture was stirred at room temperature for 4 h, and concentrated IN VACUO. The resulting the residue was purified by reverse-phase HPLC using 10-90% CH3CN/Water gradient (40 min) at a flow rate of 80 mL/min. The appropriate fractions (MH+, m/z = 535) were combined, and freeze-dried to give a white solid. This was dissolved in dichloromethane (25 mL), washed successively with 5% sodium bicarbonate (2 x 20 mL), water (2 x 20 mL), dried (NA2SO4), and concentrated to dryness to afford the racemic title compound (0.75 g, 65%) as a white amorphous substance : 1H NMR (CD30D/400 MHz) 5 7.96 (dd 1H, J = 1.6 Hz, 8.0 Hz), 7.72 (d, 1H, J = 1.6 Hz), 7.62 (m, 1H), 7.56 (d, 1H, J = 8.0 Hz), 7.01 (m, 2H), 5.55 (abq, 2H), 3.99 (s, 2H), 2.74 (s, 3H), 2.18 (s, 3H), and 2.14 (s, 3H); ES-HRMS M/Z 535.0792 (M+H calcd for C23H22N404F2 Br requires 535. 0787). 19F NMR (CD3OD/ 400 MHz) -111. 85 (m) and - 115. 91 (m).
  • 9
  • [ 5325-64-4 ]
  • [ 79-04-9 ]
  • [ 114665-31-5 ]
YieldReaction ConditionsOperation in experiment
8.5 g (52%) With sodium hydrogencarbonate; In water; benzene; A solution of chloroacetyl chloride (0.1 mole, 11.3 g) in benzene (40 ml) was added over 30 min to a mixture of <strong>[5325-64-4]sarcosinamide hydrochloride</strong> (0.1 mole, 12.45 g) and sodium bicarbonate (0.25 mole, 20.0 g) in 40 ml of water. The mixture was vigorously stirred for 3 h at room temperature. The aqueous phase was acidified with 5M hydrochloric acid to pH 5 and extracted with ethyl acetate (3*400 ml). The combined extracts were dried over anhydrous sodium sulphate and evaporated in vacuo. The solid residue obtained was recrystallized from ethanol-ether to give 8.5 g (52%) of the title compound. Mp 85-86 C.
  • 10
  • [ 79-07-2 ]
  • [ 5325-64-4 ]
YieldReaction ConditionsOperation in experiment
With methylamine; EXAMPLE 87 PREPARATION OF alpha-CHLOROACETYLSARCOSINAMIDE Sarcosinamide hydrochloride was prepared by reacting methylamine with 2-chloroacetamide as described by Marvel et al. (1946). The compound was recrystallized from ethanol. Mp 160-161 C.
YieldReaction ConditionsOperation in experiment
75% To a solution of carbamoylmethyl-methyl-carbamic acid t-butyl ester (848 mg, 4.50 mmol) (obtained as described in Reference Example 44(1)) in 1,4-dioxane (8.50 ml) was added a solution of 4N hydrogen chloride in 1,4-dioxane (8.50 ml) in an ice bath, and the mixture was stirred at room temperature for 2.5 hours. After checking the completion of the reaction, diethyl ether was added thereto, and the reaction mixture was stirred for 30 minutes. The resulting reaction mixture was filtered, and the obtained residue was washed with diethyl ether and dried to give 2-methylaminoacetamide hydrochloride (421 mg, yield 75%).
  • 12
  • [ 928149-87-5 ]
  • [ 5325-64-4 ]
  • 7-chloro-1-(tetrahydropyran-4-yl)methyl-3-(4-[N-(carboxamido)methyl-N-methylamino]methyl}-[1,3]-thiazol-2-yl)-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; sodium iodide; In N,N-dimethyl-formamide; at 160℃; for 0.0833333h;Microwave irradiation; Example 16A 7-Chloro-1-(tetrahvdropyran-4-yl)methyl-3-(4-[Lambda/-(carboxamido)methyl-Lambda/- methylaminolmethylHI ,3l-thiazol-2-yl)-1 /-/-indole A mixture of 7-chloro-3-[4-(chloromethyl)thiazol-2-yl]-1-(tetrahydropyran-4- yl)methyl-1 /-/-indole (prepared as described in Example 16, using toluene-4-sulfonic acid tetrahydropyran-4-ylmethyl ester instead of cyclohexylmethyl bromide) (40 mg, 0.10 mmol), Lambda/-methyl glycine amide hydrochloride (18.4 mg, 0.15 mmol), di- isopropylethylamine (35 mul, 0.21 mmol) and sodium iodide (16 mg, 0.10 mmol) in dimethylformamide (2 ml) was subjected to microwave irradiation for 5 min at 160 C. The reaction mixture was filtered through a 5 g Strata SCX giga tube. The tube was washed with dichloromethane and then eluted with 10% (2 M ammonia in methanol) in dichloromethane. The product was purified by column chromatography eluting with 3:97 (v/v) (2M ammonia in methanol): dichloromethane to give the title compound (39 mg, 0.09 mmol). EsIMS: m/z 433.5, 435.4 [M+H]+.
With N-ethyl-N,N-diisopropylamine; sodium iodide; In N,N-dimethyl-formamide; at 160℃; for 0.0833333h;Microwave irradiation; EXAMPLE 16A 7-Chloro-1-(tetrahydropyran-4-yl)methyl-3-(4-[N-(carboxamido)methyl-N-methylamino]methyl}-[1,3]-thiazol-2-yl)-1H-indole A mixture of 7-chloro-3-[4-(chloromethyl)thiazol-2-yl]-1-(tetrahydropyran-4-yl)methyl-1H-indole (prepared as described in Example 16, using toluene4-sulfonic acid tetrahydropyran4-ylmethyl ester instead of cyclohexylmethyl bromide) (40 mg, 0.10 mmol), N-methyl glycine amide hydrochloride (18.4 mg, 0.15 mmol), di-isopropylethylamine (35 mul, 0.21 mmol) and sodium iodide (16 mg, 0.10 mmol) in dimethylformamide (2 ml) was subjected to microwave irradiation for 5 min at 160 C. The reaction mixture was filtered through a 5 g Strata SCX giga tube. The tube was washed with dichloromethane and then eluted with 10% (2 M ammonia in methanol) in dichloromethane. The product was purified by column chromatography eluding with 3:97 (v/v) (2M ammonia in methanol): dichloromethane to give the title compound (39 mg, 0.09 mmol). EsIMS: m/z 433.5, 435.4 [M+H]+.
  • 13
  • [ 928150-02-1 ]
  • [ 5325-64-4 ]
  • 7-chloro-3-[5-[N-(carboxamido-methyl)-N-methyl-amino]methyl}-[1,2,4]oxadiazol-3-yl]-1-(tetrahydropyran-4-yl)methyl-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 20℃; for 18h; Example 20 7-Chloro-3-[(5-[Lambda/-(carboxamido)methyl1-Lambda/-methylamino)methyl)-([1 ,2,41oxadiazol-3- vDI-1 -(tetrahydropyran-4-yl)methyl-1 /-/-indole, hydrochloride salt To a solution of 7-chloro-3-[(5-chloromethyl)-([1 ,2,4]oxadiazol-3-yl)]-1-(tetra- hydropyran-4-yl)methyl-1 /-/-indole (Example 19; Step C; 1.5 g, 4.09 mmol) in 1- methyl-2-pyrrolidinone (5 ml) was added Lambda/-methyl glycine amide hydrochloride (1.0 g, 8.19 mmol) and potassium carbonate (3.4 g, 24.6 mmol). The reaction was stirred at room temperature for 18 h before being diluted with dichloromethane (10 ml) and filtered through a 20 g Strata SCX giga tube. The tube was washed with methanol and then eluted with 2 M ammonia in methanol. The methanolic ammonia solution was evaporated to dryness. This was re-dissolved in dichloromethane, washed with water and brine, dried over sodium sulfate and the solvent removed in vacuo. The resulting residue was purified by flash column chromatography eluting with 2% (v/v) ethanol in dichloromethane. The solid was dissolved in dichloromethane and hydrogen chloride (2M solution in diethyl ether) was added. The resultant EPO <DP n="39"/>hydrochloride salt was crystallised from acetone to afford the title compound as a 1 :1 hydrochloride salt (1.24 g, 2.73 mmol). EsIMS: m/z 418.3 [M+H]+
  • 14
  • [ 928149-33-1 ]
  • [ 5325-64-4 ]
  • 7-methoxy-3-(5-[N-(carboxamido-methyl)-N-methyl-amino]methyl}-[1,2,4]thiadiazol-3-yl)-1-(tetrahydropyran-4-yl)methyl-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile; at 150℃; for 0.5h;Microwave irradiation; Example 5 7-Methoxy-3-[(5-[(Lambda/-carboxamido)methyl1methylamino)methyl)-([1 ,2,41-thiadiazol-3- yl)1-1-(tetrahvdropyran-4-yl) methyl-1 /-/-indole, trifluoroacetic acid salt. Methanesulfonic acid 3-(1 -tetrahydropyran-4-yl)methyl-7-methoxy-indol-3-yl)- ([1 ,2,4]thiadiazol-5-ylmethyl ester (106 mg, 0.25 mmol), prepared according to the method of Example 1 using 7-methoxyindole instead of 7-chloroindole, was dissolved in acetonitrile (2 ml) and transferred into a microwave vial. Lambda/-methyl glycine amide hydrochloride (53 mg, 1.26 mmol) and potassium carbonate (174 mg, 1.26 mmol) were added and the reaction mixture subjected to microwave irradiation at 150 C for 30 mins using an Emrys Optimizer EXP. The free base was purified by semi-prep. HPLC (Method i) to afford the title compound as a 1 :1 trifluoroacetic acid salt (17.4 mg, 0.03 mmol). EsIMS: m/z 452.1 [M+Na]+, 429.8 [M+H]+
  • 15
  • [ 928149-43-3 ]
  • [ 5325-64-4 ]
  • 7-ethyl-3-(5-[{N-(carboxamido-methyl)-N-methyl-amino}methyl]-[1,2,4]thiadiazol-3-yl)-1-(tetrahydropyran-4-yl)methyl-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In dichloromethane; at 100℃; for 0.05h;Microwave irradiation; Example 9 7-Ethyl-3-r(5-{r/V-(carboxamido)methyll-/V-methylamino>methyl)-(ri ,2,41-thiadiazol-3- yl)1-1-(tetrahvdropyran-4-yl)methyl-1 H-indole, hydrochloride acid salt Methanesulfonic acid 3-(1 -tetrahydropyran-4-yl)methyl-7-ethyl-1 H-indol-3-yl)- ([1 ,2,4]thiadiazol-5-ylmethyl ester (30 mg, 0.07 mmol) prepared according to Example 1 , using 7-ethylindole instead of 7-chloroindole, was dissolved in dry dichloromethane (1 ml) in a 5 ml microwave vial and potassium carbonate was added (70 mg, 0.51 mmol) followed by Lambda/-methyl glycine amide hydrochloride (26 mg, 0.21 mmol). The mixture is heated in a microwave oven at 100 0C for 3 mins. After cooling down to room temperature, the mixture was partitioned between water and dichloromethane. The organic phase was separated, washed with water, dried over magnesium sulfate and evaporated in vacuo. The crude oil was prepurified on a 2 g SCX column and on a 2 g Si-based lsolute column eluting with 50%-100% (v/v) ethyl acetate in n-heptane. The free base was converted into its hydrochloride salt by dissolving it in dry dichloromethane and adding a 2M solution of HCI in ether to afford the title compound: (7.9 mg, 0.017 mmol). EsIMS: m/z 428.1 [M+H]+.
  • 16
  • [ 928149-43-3 ]
  • [ 5325-64-4 ]
  • 7-ethyl-3-[(5-[N-(carboxamido)methyl]-N-methylamino}methyl)-([1,2,4]-thiadiazol-3-yl)]-1-(tetrahydropyran-4-yl)methyl-1H-indole, hydrochloride acid salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 9 7-Ethyl-3-[(5-[N-(carboxamido)methyl]-N-methylamino}methyl)-([1,2,4]-thiadiazol-3-yl)]-1-(tetrahydropyran-4-yl)methyl-1H-indole, hydrochloride acid salt Methanesulfonic acid 3-(1-tetrahydropyran-4-yl)methyl-7-ethyl-1H-indol-3-yl)-([1,2,4]thiadiazol-5-ylmethyl ester (30 mg, 0.07 mmol) prepared according to Example 1, using 7-ethylindole instead of 7-chloroindole, was dissolved in dry dichloromethane (1 ml) in a 5 ml microwave vial and potassium carbonate was added (70 mg, 0.51 mmol) followed by N-methyl glycine amide hydrochloride (26 mg, 0.21 mmol). The mixture is heated in a microwave oven at 100 C. for 3 mins. After cooling down to room temperature, the mixture was partitioned between water and dichloromethane. The organic phase was separated, washed with water, dried over magnesium sulfate and evaporated in vacuo. The crude oil was prepurified on a 2 g SCX column and on a 2 g Si-based Isolute column eluding with 50%-100% (v/v) ethyl acetate in n-heptane. The free base was converted into its hydrochloride salt by dissolving it in dry dichloromethane and adding a 2M solution of HCl in ether to afford the title compound: (7.9 mg, 0.017 mmol). EsIMS: m/z 428.1 [M+H]+.
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