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[ CAS No. 83435-58-9 ] {[proInfo.proName]}

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Chemical Structure| 83435-58-9
Chemical Structure| 83435-58-9
Structure of 83435-58-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 83435-58-9 ]

CAS No. :83435-58-9 MDL No. :MFCD00040580
Formula : C10H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BFFLLBPMZCIGRM-MRVPVSSYSA-N
M.W : 201.26 Pubchem ID :688279
Synonyms :
N-Boc-D-prolinol

Calculated chemistry of [ 83435-58-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.75
TPSA : 49.77 Ų

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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 7.29 mg/ml ; 0.0362 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 4.9 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.83
Solubility : 29.8 mg/ml ; 0.148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 83435-58-9 ]

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 [ 83435-58-9 ]

* 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 [ 83435-58-9 ]

[ 83435-58-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 42523-29-5 ]
  • [ 59378-81-3 ]
  • [ 861118-09-4 ]
YieldReaction ConditionsOperation in experiment
54% With triphenylphosphine on polystyrene; di-tert-butyl-diazodicarboxylate; In tetrahydrofuran; at 20℃; for 16h; To a solution of 2,7-dihydroxyfluoren-9-one (0.21 g, 1.0 mmol; see Synth. Commun. 1976, 6, 371) and (2R)-(+)-1-Boc-2-pyrrolidinemethanol (0.81 g, 4.0 mmol; Aldrich) in dry THF (10 mL) was added polymer-bound triphenylphosphine (1.3 g, 4.0 mmol; Aldrich) followed by di-tert-butylazodicarboxylate (920 mg, 4.00 mmol; Aldrich). The mixture was stirred overnight (16 h) at room temperature, then filtered through diatomaceous earth, rinsing with ethyl acetate. After concentrating the solution, the residue was purified by flash chromatography (35 g silica gel, 10-30percent ethyl acetate-hexane) to afford the title compound (310 mg, 0.54 mmol; 54percent).
  • 2
  • [ 42523-29-5 ]
  • [ 59378-81-3 ]
  • 2,7-bis[(2R)-1-boc-pyrrolidin-2-ylmethoxy]-fluoren-9-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% With di-tert-butyl-diazodicarboxylate; polymer-bound triphenylphosphine; In tetrahydrofuran; at 20℃; for 16h; To a solution of 2,7-dihydroxyfluoren-9-one (0.21 g, 1.0 mmol; see Synth. Commun. 1976, 6, 371) and (2R)-(+)-1-Boc-2-pyrrolidinemethanol (0.81 g, 4.0 mmol; Aldrich) in dry THF (10 mL) was added polymer-bound triphenylphosphine (1.3 g, 4.0 mmol; Aldrich) followed by di-tert-butylazodicarboxylate (920 mg, 4.00 mmol; Aldrich). The mixture was stirred overnight (16 h) at room temperature, then filtered through diatomaceous earth, rinsing with ethyl acetate. After concentrating the solution, the residue was purified by flash chromatography (35 g silica gel, 10-30percent ethyl acetate-hexane) to afford the title compound (310 mg, 0.54 mmol; 54percent). MS (DCl/NH3): m/z 596 (M+18)+.
  • 3
  • [ 83435-58-9 ]
  • [ 1335206-44-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: sodium hydroxide; tetra-(n-butyl)ammonium iodide / toluene 2: trifluoroacetic acid / dichloromethane 3: N-ethyl-N,N-diisopropylamine / dichloromethane 4: trifluoroacetic acid; triethylsilane / dichloromethane
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