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[ CAS No. 192385-99-2 ] {[proInfo.proName]}

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Chemical Structure| 192385-99-2
Chemical Structure| 192385-99-2
Structure of 192385-99-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 192385-99-2 ]

CAS No. :192385-99-2 MDL No. :MFCD02258132
Formula : C11H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BUEPEVBYNBQNED-UHFFFAOYSA-N
M.W : 229.27 Pubchem ID :3564732
Synonyms :

Calculated chemistry of [ 192385-99-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.16
TPSA : 75.63 Ų

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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.66 mg/ml ; 0.00723 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.169 mg/ml ; 0.000738 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.14
Solubility : 16.6 mg/ml ; 0.0724 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.03

Safety of [ 192385-99-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 192385-99-2 ]

* 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 [ 192385-99-2 ]

[ 192385-99-2 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 192385-99-2 ]
  • [ 6638-79-5 ]
  • C13H24N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; N-ethyl-N,N-diisopropylamine; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃;
  • 2
  • [ 192385-99-2 ]
  • N-(3-chloro-4-fluorophenyl)-3-(2,4-difluorobenzyl)-4-oxooctahydro-1H-cyclopenta[d]pyrimidine-1-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxybenzotriazol-hydrate; triethylamine / dichloromethane / Inert atmosphere 2: hydrogenchloride / methanol; 1,4-dioxane / Inert atmosphere 3: sodium hydroxide / ethanol / 70 °C / Inert atmosphere 4: triethylamine / dichloromethane / Inert atmosphere
  • 3
  • [ 192385-99-2 ]
  • C14H16F2N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxybenzotriazol-hydrate; triethylamine / dichloromethane / Inert atmosphere 2: hydrogenchloride / methanol; 1,4-dioxane / Inert atmosphere 3: sodium hydroxide / ethanol / 70 °C / Inert atmosphere
  • 4
  • [ 192385-99-2 ]
  • C13H16F2N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxybenzotriazol-hydrate; triethylamine / dichloromethane / Inert atmosphere 2: hydrogenchloride / methanol; 1,4-dioxane / Inert atmosphere
  • 5
  • [ 192385-99-2 ]
  • [ 72235-52-0 ]
  • C18H24F2N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1-hydroxybenzotriazol-hydrate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane Inert atmosphere; N-(3-chloro-4-fluorophenyl)-3-(4-fluorobenzyl)-4-oxotetrahydropyrimidine-1(2H)-carboxamide (21) General procedure: 4-fluorobenzylamine (0.264mmol), EDC·HCl (51mg,0.264mmol), HOBt·H2O (40 mg, 0.264mmol), and excesstriethylamine was added to Boc-beta-Ala-OH (50mg,0.264mmol) in 2 mL DCM. The reaction was stirred overnight.After diluting with EtOAc, the reaction mixture waswashed with saturated aqueous NaHCO3 and then brine. Theorganic phase was dissolved in 1:1 MeOH to 4M HCl indioxane for several hours and then concentrated down. Afterdrying on high vacuum overnight, the intermediate wasrefluxed in EtOH at 70 °C overnight with paraformaldehyde(10mg, 0.343mmol) and 10 N aqueous NaOH (42 μL,0.422mmol). The finished reaction was diluted with EtOAcand washed with brine twice. The organic phase was redissolvedin DCM with excess Et3N to react with phenyl (3-chloro-4-fluorophenyl)carbamate, which was synthesized byreacting 3-chloro-4-fluoroaniline with 1.2 eq of phenylchloroformate in 1:1 EtOAc to saturate aqueous NaHCO3overnight and then purifying the concentrated organic phasewith CombiFlash or HPLC. The reaction was diluted withEtOAc and washed with 2 M HCl thrice, saturated aqueousNaHCO3 once, and brine once. The desired product 21(15.7mg, 16%) was obtained after HPLC separation.
  • 6
  • [ 192385-99-2 ]
  • tert-butyl cis-(2-(hydroxymethyl)cyclopentyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dimethylsulfide borane complex In tetrahydrofuran at 0 - 20℃; for 3h; Inert atmosphere; 5.A Step A - synthesis of compound 30b To a mixture of compound 30a (150 mg, 0.654 mmol) in THF (3 mL), under argon atmosphere at 0 °C, was added BH3*DMS (2M in THF, 0.654 mL, 1.308 mmol) dropwise. The resulting reaction was allowed to stir for 3 hours at room temperature, then the reaction was quenched with MeOH (2 mL), and concentrated in vacuo to provide compound 30b, which was used without further purification. MS: mz = 216.3 [M + H],
With dimethylsulfide borane complex In tetrahydrofuran at 0 - 20℃; for 3h; Inert atmosphere; 5.A Step A - synthesis of compound 30b To a mixture of compound 30a (150 mg, 0.654 mmol) in THF (3 mL), under argon atmosphere at 0 °C, was added BH3*DMS (2M in THF, 0.654 mL, 1.308 mmol) dropwise. The resulting reaction was allowed to stir for 3 hours at room temperature, then the reaction was quenched with MeOH (2 mL), and concentrated in vacuo to provide compound 30b, which was used without further purification. MS: mz = 216.3 [M + H],
  • 7
  • [ 192385-99-2 ]
  • C6H13NO*ClH [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 0 - 20 °C / Inert atmosphere 2: hydrogenchloride / dichloromethane; 1,4-dioxane / 1 h / 20 °C
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