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[ CAS No. 100858-32-0 ] {[proInfo.proName]}

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Chemical Structure| 100858-32-0
Chemical Structure| 100858-32-0
Structure of 100858-32-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 100858-32-0 ]

CAS No. :100858-32-0 MDL No. :MFCD07784363
Formula : C12H15NO3 Boiling Point : -
Linear Structure Formula :(CH2)3NHCHOCO2CH2C6H5 InChI Key :MBLJFGOKYTZKMH-NSHDSACASA-N
M.W : 221.25 Pubchem ID :13438604
Synonyms :

Calculated chemistry of [ 100858-32-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.98
TPSA : 49.77 ?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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 2.56 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 3.77 mg/ml ; 0.017 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.61 mg/ml ; 0.00726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 100858-32-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100858-32-0 ]

* 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 [ 100858-32-0 ]

[ 100858-32-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 31970-04-4 ]
  • [ 100858-32-0 ]
  • 2
  • [ 31970-04-4 ]
  • [ 100858-32-0 ]
  • [ 100858-33-1 ]
  • 3
  • [ 100858-32-0 ]
  • [ 124-63-0 ]
  • [ 122536-69-0 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0℃; for 1h; Example M48: (R)-l-methylcyclopropyl 4-((5-(4-(pyrrolidin-3- ylsulfonyl)piperazin-l-yl)pyrazin-2-yloxy)methyl)piperidine-l-carboxylateCl M48a M48b M48c M48dStep E r M48e: R=Cbz^ Example M48: R=H <n="129"/>Step A: A solution of M48a (10 g, 45.2 mmol) in dichloromethane (200 mL) is cooled in an ice/water bath and treated with diisopropylethylamine (9.4 mL, 54.3 mmol) followed by dropwise addition of methanesulfonyl chloride (3.8 mL, 50 mmol). The resulting solution is stirred at 0 0C for 1 hour, concentrated and purified on silica gel using a linear gradient of 0-100% ethyl acetate in hexane to afford M48b; ESIMS m/z for (M+H)+ C13H18NO5S calcd: 300.1, found: 300.0.
  • 5
  • [ 501-53-1 ]
  • [ 100243-39-8 ]
  • [ 100858-32-0 ]
YieldReaction ConditionsOperation in experiment
92% With triethylamine; In dichloromethane; at 5 - 20℃; for 48h; Step 1: preparation of benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate. A solution of (3S)-pyrrolidin-3-ol (10.0 g, 0.12 mol) in dichloromethane (130 mL) was cooled to 5C. Triethylamine (16.9 mL, 0.12 mol) was added, followed by drop wise addition ofbenzyl chloroformate (13.9 mL, 0.10 mol), ensuring that the temperature did not exceed5C. The reaction mixture was then allowed to stir at ambient temperature for 48h, after which it was poured into aqueous saturated sodium bicarbonate and extracted into dichloromethane. The combined organic layers were washed with aqueous saturated sodium bicarbonate, dried over magnesium sulfate, and concentrated in vacuo. The resulting crude oil was purified by silica gel column chromatography (50% ether hexanes followed by ether) to afford the title compound as a clear oil (14 g, 92%).
  • 7
  • [ 14661-69-9 ]
  • [ 100858-32-0 ]
  • [ 328404-62-2 ]
  • 8
  • (R)-3-(2-Chloro-acetoxy)-pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]
  • [ 100858-32-0 ]
  • 9
  • [ 369-34-6 ]
  • [ 100858-32-0 ]
  • (S)-3-(2-Fluoro-4-nitro-phenoxy)-pyrrolidine-1-carboxylic acid benzyl ester [ No CAS ]
  • 11
  • [ 130403-93-9 ]
  • [ 100858-32-0 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; water; In ethanol; for 0.25h; To a 20-L, three neck round bottom flask containing 427 g (1.62 mol) of benzyl (3S)-3-ACETOXYPYRROLIDINE-1-CARBOXYLATE was added 4 L of absolute ethanol followed by 101 g (1.57 mol) of potassium hydroxide in about 400 ML of water. After about 15 min, the reaction mixture was poured into 8 L of water and extracted with 8 L of ethyl acetate. The aqueous layer was then extracted with an additional 4 L of ethyl acetate. The combined organics were washed with saturated aqueous brine, dried over magnesium sulfate and concentrated to a thick oil and solids.
With potassium hydroxide; ethanol; water; for 0.25h; Step B: Benzyl (3S)-3-hydroxypyrrolidine-l-carboxylate; To a 20-L, three neck round bottom flask containing 427 g (1.62 mol) of benzyl (3S)-3- acetoxypyrrolidine-1-carboxylate was added 4 L of absolute ethanol followed by 101 g (1.57 mol) of potassium hydroxide in about 400 mL of water. After about 15 min, the reaction mixture was poured into 8 L of water and extracted with 8 L of ethyl acetate. The aqueous layer was then extracted with an additional 4 L of ethyl acetate. The combined organics were washed with saturated aqueous brine, dried over magnesium sulfate and concentrated to a thick oil and solids.
With potassium hydroxide; ethanol; water; for 0.25h; To a 20-L, three neck round bottom flask containing 427 g (1.62 mol) of benzyl (3S)-3- acetoxypyrrolidine-1-carboxylate was added 4 L of absolute ethanol followed by 101 g (1.57 mol) of potassium hydroxide in about 400 mL of water. After about 15 min, the reaction mixture was poured into 8 L of water and extracted with 8 L of ethyl acetate. The aqueous layer was then extracted with an additional 4 L of ethyl acetate. The combined organics were washed with saturated aqueous brine, dried over magnesium sulfate and concentrated to a thick oil and solids.
  • 12
  • [ 108-05-4 ]
  • [ 95656-88-5 ]
  • (R)-benzyl 3-acetoxypyrrolidine-1-carboxylate [ No CAS ]
  • [ 100858-32-0 ]
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