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[ CAS No. 1068-90-2 ] {[proInfo.proName]}

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Chemical Structure| 1068-90-2
Chemical Structure| 1068-90-2
Structure of 1068-90-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1068-90-2 ]

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Product Details of [ 1068-90-2 ]

CAS No. :1068-90-2 MDL No. :MFCD00009146
Formula : C9H15NO5 Boiling Point : -
Linear Structure Formula :CH3CONHCH(COOCH2CH3)2 InChI Key :ISOLMABRZPQKOV-UHFFFAOYSA-N
M.W : 217.22 Pubchem ID :14041
Synonyms :
Diethyl 2-acetamidomalonate
Chemical Name :Diethyl 2-acetamidomalonate

Calculated chemistry of [ 1068-90-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.95
TPSA : 81.7 ?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) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 0.32
Log Po/w (WLOGP) : -0.38
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.86
Solubility : 30.0 mg/ml ; 0.138 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 5.47 mg/ml ; 0.0252 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.29
Solubility : 11.2 mg/ml ; 0.0518 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.93

Safety of [ 1068-90-2 ]

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 [ 1068-90-2 ]

* 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.

  • Downstream synthetic route of [ 1068-90-2 ]

[ 1068-90-2 ] Synthesis Path-Downstream   1~13

  • 1
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  • 5
  • [ 107-02-8 ]
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  • [ 114791-23-0 ]
  • 9
  • [ 143-15-7 ]
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  • [ 35237-37-7 ]
  • 10
  • [ 104-21-2 ]
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  • [ 53612-87-6 ]
  • 11
  • [ 188187-03-3 ]
  • [ 1068-90-2 ]
  • [ 845552-89-8 ]
YieldReaction ConditionsOperation in experiment
Example 28 1 - [ (5-CHLORO-1, 2,3, 4-tetrahydroisoquinolin-3-yl) METHYL]-1-METHYL-1, 2- dihydrospiro [indole-3, 4'-piperidine] (A) 5-CHLORO-L-OXO-1, 2,3, 4-tetrahydroisoquinoline-3-carboxylic acid To a stirred suspension of 3-chloro-2-methylbenzoic acid (10.00 g, 58.6 mmol) in methanol (100 mL) was added dropwise thionyl chloride (8.5 mL, 117.2 mmol) at 0 C. The reaction mixture was refluxed for 2 h. After cooling down to room temperature, the reaction mixture was concentrated in vacuo. The residue was dissolved in ethyl acetate (300 ML), washed with 1N NaOH solution (100 mL), water (100 mL) and brine (100 ML), dried (NA2S04), filtered, and concentrated to give 10.86 g of methyl ester as colorless oil. A mixture of this ester (10.80 g, 58.5 mmol), N-bromosuccinimide (10.45 g, 64.4 mmol), and benzoyl peroxide (0.71 g, 2.9 mmol) in carbon tetrachloride (70 mL) was refluxed for 3 h. After cooling down to room temperature, the reaction mixture was filtered and the filtrate wad concentrated to give 16.30 g of <strong>[188187-03-3]methyl 3-chloro-2-bromomethylbenzoate</strong> as a colorless oil. To a stirred suspension of NaH (2.45 g, 61.3 mmol) in DMF (50 mL) was added dropwise a solution of diethyl acetamidomalonate (12.10 g, 55.7 mmol) in DMF (50 mL) at room temperature. After 15 min stirreing, a solution of methyl 3-chloro-2- bromomethylbenzoate (16.3 g, 58. 5 mmol) in DMF (50 mL) at room temperature. After 18 h stirring, the reaction mixture was concentrated. The residue was dissolved in ethyl acetate (800 ML), washed with water (200 mL x 2) and brine (200 mL), dried (NA2S04), filtered, and concentrated to give 21.5 g of yellow solid, which was purified by silica gel column chromatography (hexane/ethyl acetate: 2/1 to 111) to afford 14.33 g (64.3 %) of coupling product as a white solid. A mixture of this solid (13.90 g, 34.7 mmol) and 47 % HBr (160 mL) was refluxed for 24 h. After cooling down to room temperature, the solid formed was collected by filtration and dried togive 6.16 g (78.6 %) of title compound as a cream color solid. LHNMR (300MHZ, DMSO-D6) O8. 26 (1H, d, J = 4. 0 HZ), 7.85 (1H, dd, J = 1.1, 7.7 Hz), 7.64 (1H, dd, J = 1. 3, 8. 1 HZ), 7.39 (1H, dd, J = 7. 9,7. 9 HZ), 4.34-4. 28 (1H, m), 3.42-3. 36 (1H, overlapped with water peak at 3.36 ppm), 3.26 (1H, dd, J = 6.8, 16.9 Hz).
  • 12
  • [ 3970-21-6 ]
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  • [ 35364-79-5 ]
  • [ 1337915-77-1 ]
  • [ 1337915-78-2 ]
  • 13
  • [ 57310-39-1 ]
  • [ 1068-90-2 ]
  • diethyl 2-acetamido-2-(3-bromo-4-chlorobenzyl)malonate [ No CAS ]
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[ 1068-90-2 ]

Chemical Structure| 92877-34-4

A987324[ 92877-34-4 ]

Diethyl acetamidomalonate-15N

Reason: Stable Isotope

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