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[ CAS No. 160033-52-3 ] {[proInfo.proName]}

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Chemical Structure| 160033-52-3
Chemical Structure| 160033-52-3
Structure of 160033-52-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 160033-52-3 ]

CAS No. :160033-52-3 MDL No. :MFCD11111135
Formula : C11H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BSAYEGDCKUEPNE-SFYZADRCSA-N
M.W : 229.27 Pubchem ID :10944233
Synonyms :

Calculated chemistry of [ 160033-52-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.17
TPSA : 66.84 ?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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 2.08 mg/ml ; 0.00905 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.482 mg/ml ; 0.0021 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.53
Solubility : 67.2 mg/ml ; 0.293 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 160033-52-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 160033-52-3 ]

* 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 [ 160033-52-3 ]

[ 160033-52-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 89466-16-0 ]
  • [ 160033-52-3 ]
  • tert-butyl (2S,5R)-2-((6-bromo-3-methylpyridin-2-yl)carbamoyl)-5-methylpyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
188 mg With pyridine; trichlorophosphate; In dichloromethane; at 0℃; for 4h; In a pre-dried flask, (2S,5 S)? 1-(tert-butoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid (230 mg, 1.0 mmol), <strong>[89466-16-0]6-bromo-3-methylpyridin-2-amine</strong> (188 mg, 1.0 mmol) are placed, and then anhydrous DCM (15 mL) was added. The flask was placed in an ice bath. To the solution, dry pyridine (0.25 mL, 3.0 mmol) was added in one portion, followed by addition of POCl3(100 muL, 1.0 mmol). After completion of addition, the mixture was stirred for 4 hours at 0° C., and then the reaction was quenched with water (15 mL). The DCM layer was collected and the aqueous phase was extracted with DCM (15 mL×2). The combined DCM solution was washed with brine, and dried over MgSO4. The solution was filtered and concentrated; the resulting residue was purified to give 188 mg pure product.1H NMR (400 MHz, DMSO-d6): (major rotamer) delta 1.12 (t, J=8.8 Hz, 3H), 1.34 (s, 9H), 1.46-1.55 (m, 1H), 1.84-1.91 (m, 1H), 2.02-2.08 (m, 1H), 2.11 (s, 3H), 2.28-2.37 (m, 1H), 3.95-4.02 (m, 1H), 4.35 (t, J=8.8 Hz, 1H), 7.43 (d, J=7.6 Hz, 1H), 7.62 (t, J=7.6 Hz, 1H), 10.26 ppm. LC (method A): tR=2.10 min. LC/MS (EI) m/z: [M+H]398.25
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