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[ CAS No. 18997-19-8 ] {[proInfo.proName]}

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Chemical Structure| 18997-19-8
Chemical Structure| 18997-19-8
Structure of 18997-19-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18997-19-8 ]

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Product Details of [ 18997-19-8 ]

CAS No. :18997-19-8 MDL No. :MFCD00000884
Formula : C6H11ClO2 Boiling Point : -
Linear Structure Formula :(CH3)3CCOOCH2Cl InChI Key :GGRHYQCXXYLUTL-UHFFFAOYSA-N
M.W : 150.60 Pubchem ID :87885
Synonyms :

Calculated chemistry of [ 18997-19-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.78
TPSA : 26.3 ?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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.62 mg/ml ; 0.0108 mol/l
Class : Very soluble
Log S (Ali) : -2.4
Solubility : 0.604 mg/ml ; 0.00401 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.78
Solubility : 2.49 mg/ml ; 0.0165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 18997-19-8 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2924
Hazard Statements:H226-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 18997-19-8 ]

* 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.

  • Downstream synthetic route of [ 18997-19-8 ]

[ 18997-19-8 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 39799-77-4 ]
  • [ 18997-19-8 ]
  • 1-methyl-4-imidazolin-2-one-3-methylenepivalate [ No CAS ]
  • 2
  • [ 18997-19-8 ]
  • [ 272-97-9 ]
  • [ 105952-97-4 ]
  • [ 105952-96-3 ]
  • 3
  • [ 18997-19-8 ]
  • [ 16001-93-7 ]
  • [ 134606-34-1 ]
YieldReaction ConditionsOperation in experiment
45% With sodium iodide; In acetonitrile;Reflux; Tetramethyl methylenebisphosphonate (120 g, 0.51 mol), Nal (308 g, 2 mol), chloromethyl pivalate (387 g, 2.5 mol) and acetonitrile (400 ml) were mixed and refluxed overnight. TLC (thin-layer chromatography) in EtOAc with 5 % methanol confirmed the formation of product. The reaction mixture was diluted with ether (1000 ml) and washed with water (2 x 1000 ml), dried with Na2S03and evaporated. The solid residue was washed with cold hexane and dried in vacuum to give 148 g (45 %) of X as a pale yellow solid. NM (500 MHz, CDCI3): d 5.73-5.63 (m, 8H), 2.65 (t, 2H), 1.22 (s, 36H);31P NM (500 MHz, CDCI3): d 18.61.
  • 4
  • [ 18997-19-8 ]
  • [ 2923-28-6 ]
  • [ 133463-88-4 ]
  • 1,6-dibenzyl-1,2,5,6-tetrahydro-3,4-dioxa-7a-aza-6a-azonia-cyclopenta[<i>a</i>]pentalene; trifluoro-methanesulfonate [ No CAS ]
  • 5
  • [ 39799-77-4 ]
  • [ 18997-19-8 ]
  • 1-Methyl-4-imidazolin-2-one-3-methylenepivalate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In benzene; EXAMPLE 7 Synthesis of 1-Methyl-4-imidazolin-2-one-3-methylenepivalate 1-Methyl-4-imidazolin-2-one (44 mg, 4.4*10-4 mol) and sodium hydride (20 mg) in dry benzene (20 ml) was stirred at room temperature for 2 hours. Chloromethylpivalate (71 mg) was added to the suspension and the reaction mixture was stirred for an additional 4 hours. After filtering the reaction mixture through filter paper, the filtrate was concentrated to give a liquid residue which was chromatographed through a column of silica gel to give a pure product (27 mg). T.l.c. Rf value was 0.77 using chloroform as the developing solvent system. 1 H n.m.r.(CDCl3): delta1.20(9H, s, C[CH3 ]3); 3.23(3H, s, CH3 -N); 5.55(2H, s, --NCH2 --O); 6.10 (1H, d, HC=CH); 6.38(1H, d, HC=CH). numax (film): 3190, 3150(NH); 1735, 1705(C=O); 1130 cm-1 (C-O-C). m/e 212, C10 H 16 N2)O3 requires 212.
  • 6
  • [ 18997-19-8 ]
  • [ 22246-66-8 ]
  • [ 944718-09-6 ]
YieldReaction ConditionsOperation in experiment
67% Part D: Compound 4 (2.2 g, 13.4 mmol) was dissolved in THF (250 mL) and DMPU (40 ml_). Sodium t-butoxide (1.55 g, 16.13 mmol) was added and stirred for 5 hours. Chloromethylpivalate (3.0 mL, 20.1 mmol) was added dropwise and stirred overnight. The reaction was quenched with saturated ammonium chloride and extracted with ethyl acetate. The combined ethyl acetate layers were washed with water, brine, dried over sodium sulfate and concentrated. Purification by column chromatography (SiO2, 25% ethyl acetate/hexanes) afforded the desired product 5 (2.5 g, 67%).
67% Compound 4 (2.2 g, 13.4 mmol) was dissolved in THF (250 mL) and DMPU (40 mL). Sodium t-butoxide (1.55g, 16.13 mmol) was added and stirred for 5 hours. Chloromethylpivalate (3.0 mL, 20.1 mmol) was added dropwise andstirred overnight. The reaction was quenched with saturated ammonium chloride and extracted with ethyl acetate. Thecombined ethyl acetate layers were washed with water, brine, dried over sodium sulfate and concentrated. Purificationby column chromatography (SiO2, 25% ethyl acetate/hexanes) afforded the desired product 5 (2.5 g, 67%).
  • 7
  • [ 18997-19-8 ]
  • [ 4522-35-4 ]
  • [ 1616070-60-0 ]
YieldReaction ConditionsOperation in experiment
3-Iodo-1H-pyrazole (19.44 g, 100 mmol) was charged to a flask followed byTHF (237 mL) and the solution was cooled to -10 C. NaH (4.41 g, 110 mmol)was added in portions keeping the internal temperature below -10 C. Thereaction was stirred for 30 min, then chloromethyl pivalate (17.45 mL, 120mmol) was added and the reaction was stirred for 1 h at -1 0 C and then allowedto warm to room temperature. The reaction was cooled in an ice bath andquenched with sat. NH4Cl then diluted with EtOAc and water. The organiclayer was washed with brine, dried over MgS04 and the solvent was removed.The product was purified by flash chromatography eluting with 0-50%EtOAc/hexane to give (3-iodo-1H-pyrazol-1-yl)methyl pivalate, as a white solid.LCMS calc.= 309.01; found= 308.87 (M+H+).
3-Iodo-lH-pyrazole (19.44 g, 100 mmol) was charged to a flask followed by THF (237 mL) and the solution was cooled to -10 C. NaH (4.41 g, 110 mmol) was added in portions keeping the internal temperature below -10 C. The reaction was stirred for 30 min, then chloromethyl pivalate (17.45 mL, 120 mmol) was added and the reaction was stirred for 1 h at -10 C and then allowed to warm to room temperature. The reaction was cooled in an ice bath and quenched with sat. NH4C1 then diluted with EtOAc and water. The organic layer was washed with brine, dried over MgS04 and the solvent was removed. The product was purified by flash chromatography eluting with 0-50% EtOAc/hexane to give (3-iodo-lH-pyrazol-l-yl)methyl pivalate, as a white solid. LCMS calc. = 309.01 ; found = 308.87 (M+H+).
Step A: (3-Iodo-lH-pyrazol-l -yl)methyl pivalate To a solution of <strong>[4522-35-4]3-iodopyrazole</strong> (1.40 g) in THF (25 mL) was added NaH (0.32 g, 60%wt) at 0 C. After stirring for 10 min at 0 C, chloromethyl pivalate (1.14 g) was added to the reaction at the same temperature. The reaction mixture was stirred for 1 h at room temperature. It was diluted with sat. NaHC03 aq. and extracted with EtOAc (2 times). The combined organic layer was washed with brine, dried over Na2S04, filtered and concentrated to give (3-iodo-lH-pyrazol-l -yl)methyl pivalate, as a brown oil, which was used in the next step without further purification. LCMS 331 (M+Na)+. NMR (300 MHz, CDC13): 5 7.48 (1 H, d, J= 2 Hz), 6.45 (1 H, d, J= 2 Hz), 5.97 (2 H, s), 1.17 (9 H, s).
  • 8
  • [ 64-18-6 ]
  • [ 313368-91-1 ]
  • [ 18997-19-8 ]
  • (6bR,10aS)-8-(2,2-dimethyl-propionyloxymethyl)-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8-ium formate [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 1C - Synthesis of (6b/f,10a5)-8-(2,2-dimethyl-propionyloxymethyl)-8-[4-(4- fluoro-phenyl)-4-oxo-butyl]-3-methyl-2,3,6b,7,8,9,10,10a-octahydro-lH- pyrido[3',4':4,5]pyrrolo[l,2,3-rfe uinoxalin-8-ium formate [0100] To a solution of the 4-((6b,10a5')-3-methyl-2,3,6b,9, 10, 10a-hexahydro- lH,7H-pyrido[3',4':4,5]pyrrolo[l,2,3-(ie]quinoxalin-8-yl)-l-(4-fluorophenyl)-butan- l-one (49.0 mg, 0.12 mmol) in acetonitrile (3.0 mL) is added chloromethyl pivalate (19 muL·, 0.12 mmol), followed by adding Nal (50.0 mg, 0.33 mmol). The reaction mixture is stirred at room temperature overnight, and then filtered. The obtained filtrate is purified with a semi- preparative HPLC using a gradient of 0 - 35% B (gradient curve 4) to give (6b/?,10a5)-8- (2,2-dimethyl-propionyloxymethyl)-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-3-methyl- 2,3,6b,7,8,9, 10, 10a-octahydro-lH-pyrido[3',4':4,5]pyrrolo[l ,2,3-de]quinoxalin-8-ium formate. UPLC retention time: 2.48 min. ESI-MS (m/z, positive mode): 508.3.
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