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[ CAS No. 37784-17-1 ] {[proInfo.proName]}

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Chemical Structure| 37784-17-1
Chemical Structure| 37784-17-1
Structure of 37784-17-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 37784-17-1 ]

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Product Details of [ 37784-17-1 ]

CAS No. :37784-17-1 MDL No. :MFCD00063226
Formula : C10H17NO4 Boiling Point : -
Linear Structure Formula :((CH3)3COC(O))NC4H7(CO2H) InChI Key :ZQEBQGAAWMOMAI-SSDOTTSWSA-N
M.W : 215.25 Pubchem ID :688022
Synonyms :

Calculated chemistry of [ 37784-17-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.36
TPSA : 66.84 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.22
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 3.14 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -2.48
Solubility : 0.712 mg/ml ; 0.00331 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.38
Solubility : 90.6 mg/ml ; 0.421 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 37784-17-1 ]

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 [ 37784-17-1 ]

* 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 [ 37784-17-1 ]

[ 37784-17-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 68176-57-8 ]
  • [ 37784-17-1 ]
  • C20H29N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: The title compounds were prepared in a parallel fashion by thefollowing protocol: Step 1: To a 0.325M solution of amino acid in DMF (400 muL, 125 mumol, 1 eq) was added a 0.325M solution of 4-tert-butyl-1,2-diaminobenzene in DMF (400 muL, 125 mumol, 1 eq), a 0.325M solutionof HATU in DMF (400 muL, 125 mumol, 1 eq) and triethylamine(35 muL, 250 5 mumol, 2 eq). The reaction was shaken at 60 °C for 16 hbefore concentrating in vacuo. To the residue was added HOAc(1.25 mL) and the reaction shaken at 80 °C for 3 h. The reaction wascooled, concentrated in vacuo and purified using preparative HPLC toafford the benzimidazole intermediate. Step 2: To the benzimidazolewas added a solution of TFA/DCM (1:5, 2 mL) and the reaction wasshaken at 30 °C for 1 h. The reaction was concentrated in vacuo to affordthe final compounds as their TFA salts. LCMS QC: Column: Welch XBC182.1x50mm 5 pm, 50 °C, mobile phase A: 0.0375percent TFA in water;mobile phase B: 0.01875percent TFA in acetonitrile. Initial gradient 15 1percent B;0.60 mins 5percent B, 4.00 mins 100percent B, 4.30 mins 1percent B, 4.70 mins 1percent B.Flow rate 0.8 mL/min. Preparative HPLC: Phenomenex Gemini C18;250x21.2mmx10um; Acetonitrile:NH4OH eluting with a gradient specificto each compound (see below) over an 8?10 min gradient time.Flow rate 30/35 mL/min unless otherwise specified.
  • 2
  • [ 68176-57-8 ]
  • [ 37784-17-1 ]
  • (R)-5-(tert-butyl)-2-(pyrrolidin-2-yl)-1H-benzo[d]imidazole [ No CAS ]
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